TCTI6 Models for the Included Phases

Name	Prototype	Strukturbericht	Pearson Symbol	Space Group	Info	Sublattices	Formula Unit
ALTI3_D019	Ni3Sn (D019)	D019	hP8	(194, P6_3/mmc)	Ti3Al	3	(AL, CO, CR, CU, MN, MO, NB, NI, TA, TI, V, W, ZR)3.0(AL, C, CR, MO, NB, SI, SN, TA, TI, V, W)1.0(H, O, VA)2.0
ALTI_L10	CuAu (L10)	L10	tP2	(123, P4/mmm)	TiAl	3	(AL, CO, CR, CU, MN, MO, NB, NI, PD, SN, TA, TI, V, W, ZR)1.0(AL, CO, CR, CU, MN, MO, NB, NI, PD, SN, TA, TI, V, W, ZR)1.0(C, H, O, SI, VA)2.0
B82_OMEGA	Ni2In (B82)	B82	hP6	(194, P6_3/mmc)		3	(AL, SN, TI)1.0(CO, CR, MO, NB, TA, TI, ZR)1.0(AL, TI)1.0
BCC_A2	Body-Centered Cubic (W, A2, bcc)	A2	cI2	(229, Im-3m)	Metallic BCC_A2 solution. If BCC_B2 is defined, this phase will be combined to it.	2	(, AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, VA, W, Y, ZR)1.0(B, C, H, N, O, VA)3.0
BCC_B2	CsCl (B2)	B2	cP2	(221, Pm-3m)	Solution of ordered BCC_B2, having Gibbs energy contribution from BCC_A2	3	(AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, VA, W, Y, ZR)0.5(AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, VA, W, Y, ZR)0.5(B, C, H, N, O, VA)3.0
FCC_B1	Rock Salt (NaCl, B1)	B1	cF8	(225, Fm-3m)	TiC, TiN, TiO	2	(AL, CR, HF, MO, NB, TA, TI, V, VA, W, ZR)1.0(C, N, O, VA)1.0
HCP_A3	Hexagonal Close Packed (Mg, A3, hcp)	A3	hP2	(194, P6_3/mmc)	Metallic HCP_A3 solution, alpha_Ti	2	(AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, W, Y, ZR)1.0(B, C, H, N, O, VA)0.5
LIQUID	Liquid				Metallic LIQUID:L solution phase	1	(AG, AL, AL1N1, AL2/3O1, AL2O4TI, AL4/3O2, B, BO3/2, C, CO, COO, COO3/2, CR, CRO, CRO3/2, CU, CU2O, CUO, FE, FEO, FEO3/2, H, H2O1, H2O2, HF, HF1/2O1, MN, MNO, MNO3/2, MO, MO1/2O1, MOO3, N, NB, NB1O1, NBO2, NBO5/2, NI, NIO, O, O1TI1, O2TI1, PD, PT, RE, RE1/2O1, REO7/2, RU, RU1/2O1, SI, SI1/2O1, SI2O4, SIO2, SN, SNO, SNO2, TA, TA2/5O1, TI, TIO3/2, V, V1O1, VO2, VO3/2, VO5/2, W, Y, Y2/3O1, ZR, ZR1/2O1)1.0
OMEGA	Hexagonal omega (C32)	C32	hP3	(191, P6/mmm)	s metastable structure of Ti	1	(, AL, B, C, CO, CR, FE, HF, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W, Y, ZR)1.0
O_PHASE	NaHg		oS16	(63, Cmcm)	The O phase	3	(NB, TA, TI)0.5(AL, NB, TA, TI)0.25(NB, TA, TI)0.25
TI2X_OMEGA	Hexagonal omega (C32)	C32	hP3	(191, P6/mmm)	Ordered Omega phase, B82 or C32 type	2	(TI)2.0(AL, B, C, CO, CR, FE, HF, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W, Y, ZR)1.0
C14_LAVES	MgZn2 Hexagonal Laves (C14)	C14	hP12	(194, P6_3/mmc)		2	(AL, CO, CR, FE, HF, MN, MO, NB, NI, PD, RE, RU, TA, TI, V, W, Y, ZR)2.0(AL, CO, CR, FE, HF, MN, MO, NB, NI, PD, RE, RU, TA, TI, V, W, Y, ZR)1.0
C15_LAVES	Cu2Mg Cubic Laves (C15)	C15	cF24	(227, Fd-3m)		2	(AL, CO, CR, FE, HF, MN, MO, NB, SI, TA, TI, V, W, Y, ZR)2.0(AL, CO, CR, FE, HF, MO, NB, SI, TA, TI, V, W, Y, ZR)1.0
C16_THETA	Khatyrkite (Al2Cu, C16)	C16	tI12	(140, I4/mcm)	Hf2Al, Hf2Si, Zr2Si Zr2Co, Ta2Co, Hf2Ni, Ta2Ni, Zr2Ni	2	(AL, HF, TA, TI, ZR)2.0(AL, CO, FE, NI, SI)1.0
C36_LAVES	MgNi2 Hexagonal Laves (C36)	C36	hP24	(194, P6_3/mmc)		2	(AL, CO, CR, FE, HF, MO, NB, TA, TI, ZR)2.0(AL, CO, CR, FE, HF, MO, NB, TA, TI, ZR)1.0
CBCC_A12	alpha-Mn (A12)	A12	cI58	(217, I-43m)		2	(AL, CO, CR, FE, MN, MO, NB, NI, RE, RU, SI, SN, TA, TI, V, W, Y, ZR)1.0(B, C, H, VA)1.0
DIS_MU	Fe7W6 (D85) mu-phase	D85	hR13	(166, R-3m)	Part of the description of MU_PHASE	1	(CO, FE, MN, MO, NB, NI, TA)1.0
MU_PHASE	Fe7W6 (D85) mu-phase	D85	hR13	(166, R-3m)	DIS_MU contribution is introduced in the description of this phase	4	(CO, FE, MN, MO, NB, NI, TA)1.0(CO, FE, MN, MO, NB, NI, TA)2.0(CO, FE, MN, MO, NB, NI, TA)6.0(CO, FE, MN, MO, NB, NI, TA)4.0
DIS_SIG	sigma-CrFe (D8b)	D8b	tP30	(136, P4_2/mnm)		1	(CO, CR, FE, MN, MO, NB, NI, RE, RU, TA, V, W)1.0
ORD_SIG	sigma-CrFe (D8b)	D8b	tP30	(136, P4_2/mnm)		3	(CO, CR, FE, MN, MO, NB, NI, RE, RU, TA, V, W)10.0(CO, CR, FE, MN, MO, NB, NI, RE, RU, TA, V, W)4.0(CO, CR, FE, MN, MO, NB, NI, RE, RU, TA, V, W)16.0
SIGMA	sigma-CrFe (D8b)	D8b	tP30	(136, P4_2/mnm)		3	(AL, CO, CR, FE, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W)10.0(CO, CR, FE, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W)4.0(AL, CO, CR, FE, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W)16.0
GPHASE	Th6Mn23 (D8a)	D8a	cF116	(225, Fm-3m)		4	(AL, CO)1.0(AL, TI)16.0(CO)7.0(TI)6.0
G_PHASE	Th6Mn23 (D8a)	D8a	cF116	(225, Fm-3m)		3	(AL, CO, CU, FE, MN, NI, PD, TI)16.0(HF, TI, Y, ZR)6.0(CO, CU, FE, MN, NI, PD)7.0
H_L21	Heusler (L21)	L21	cF16	(225, Fm-3m)		3	(AL, NI, SN, TI)0.5(AL, NI, TI)0.5(CO, CU, NI, VA)1.0
L10_FCC	CuAu (L10)	L10	tP2	(123, P4/mmm)		2	(MN, NI)0.5(MN, NI)0.5
L12_FCC	Bogdanovite (Cu3Au, L12)	L12	cP4	(221, Pm-3m)		2	(AG, AL, CO, CR, CU, FE, MN, NI, PD, PT, TI, ZR)0.75(AG, AL, CO, CR, CU, FE, MN, NI, PD, PT, SI, TA, TI, ZR)0.25
AF	FeGaO3		oP40	(33, Pna2_1)	Al2O3.Fe2O3	2	(AL2O3)1.0(FE2O3)1.0
AG1TI2	CuZr2		tI6	(139, I4/mmm)		2	(AG)1.0(TI)2.0
AGTI	CdTi		tP4	(129, P4/nmm)		2	(AG, TI)1.0(AG, TI)1.0
AL11CR2	Al5Cr		mS732	(15, C2/c)		2	(AL)10.0(AL, CR, TI)2.0
AL11CR4	Al11Mn4		aP15	(2, P-1)		2	(AL)11.0(AL, CR, TI)4.0
AL11MN4_HT	Mn6(Mn0.5Al0.5)8Al25		oP156	(62, Pnma)		2	(AL, MN)29.0(MN)10.0
AL11MN4_LT	Al11Mn4		aP15	(2, P-1)		2	(AL)11.0(MN)4.0
AL11RE4	Al11Mn4		aP15	(2, P-1)		2	(AL)11.0(RE)4.0
AL12MN	Al12W		cI26	(204, Im-3)		2	(AL)12.0(MN)1.0
AL12W	Al12W		cI26	(204, Im-3)	also AL12RE and AL12MO	2	(AL)12.0(MO, RE, W)1.0
AL13CO4	Orthorhombic Co4Al13		oP102	(31, Pmn2_1)		2	(AL)13.0(CO)4.0
AL13FE4	Al13Fe4		mS102	(12, C2/m)	also Al13Ru4	3	(AL)0.6275(FE, RU)0.235(AL, VA)0.1375
AL17MO4	Al17Mo4		mS84	(5, C2)		2	(AL)17.0(MO)4.0
AL1RE2	CuZr2		tI6	(139, I4/mmm)	C11_b	2	(AL)1.0(RE)2.0
AL1ZR2	Ni2In (B82)	B82	hP6	(194, P6_3/mmc)	also AlY2	2	(AL)1.0(TI, Y, ZR)2.0
AL21PT8	Al21Pt8		tI116	(88, I4_1/a)	also Al21Pd8	2	(AL)21.0(PD, PT)8.0
AL21V2	Al10V		cF176	(227, Fd-3m)		2	(AL)21.0(V)2.0
AL22MO5	Al22Mo5		oF216	(43, Fdd2)		2	(AL)22.0(MO)5.0
AL23V4	Al23V4		hP54	(194, P6_3/mmc)		2	(AL)23.0(V)4.0
AL2CU_C16	Khatyrkite (Al2Cu, C16)	C16	tI12	(140, I4/mcm)		2	(AL)2.0(AL, CU)1.0
AL2FE	Al2Fe		aP18	(1, P1)		2	(AL)2.0(FE)1.0
AL2N2TI3	(Al2Ti3N2)		hP22	(186, P6_3mc)		3	(AL)2.0(N)2.0(TI)3.0
AL2PD5	Unknown Structure					2	(AL)2.0(AL, PD)5.0
AL2TI	Ga2Hf		tI24	(141, I4_1/amd)		2	(AL, NB, TA, TI)2.0(AL, CO, CR, NB, TA, TI, V, ZR)1.0
AL2W	CrSi2 (C40)	C40	hP9	(180, P6_222)		2	(AL)2.0(W)1.0
AL2ZR3	Zr3Al2		tP20	(136, P4_2/mnm)	also Al2Hf3, Al2Y3	2	(AL)2.0(HF, TI, Y, ZR)3.0
AL3CO	Os4Al13		mS34	(12, C2/m)		2	(AL)3.0(CO)1.0
AL3MO	MoAl3		mS32	(12, C2/m)		2	(AL)3.0(MO)1.0
AL3NI1	Cementite (Fe3C, D011)	D011	oP16	(62, Pnma)		2	(AL)0.75(NI)0.25
AL3NI2	Al3Ni2 (D513)	D513	hP5	(164, P-3m1)		3	(AL, PD)3.0(AL, NI, PD, RU)2.0(NI, RU, VA)1.0
AL3NI5	Ga3Pt5		oS16	(65, Cmmm)		2	(AL)0.375(NI)0.625
AL3PD1	(Al3Pd)		oP*	(33, Pna2_1)		2	(AL)3.0(PD)1.0
AL3PD5	Rh5Ge3		oP16	(55, Pbam)	also Al3Pt5	2	(AL)3.0(PD, PT)5.0
AL3TI_D022	Al3Ti (D022)	D022	tI8	(139, I4/mmm)	also Al3V	2	(AL, MN, MO, NB, PD, SI, TI, V)3.0(AL, CO, CR, MN, MO, NB, NI, PD, SI, TA, TI, V, ZR)1.0
AL3TI_LT	Al3Ti-LT		tI32	(139, I4/mmm)		2	(AL, CR, NB, TI)3.0(AL, CR, NB, TI, V, ZR)1.0
AL3Y_HT	BaPb3		hR12	(166, R-3m)		2	(AL)0.75(Y)0.25
AL3Y_LT	Ni3Sn (D019)	D019	hP8	(194, P6_3/mmc)		2	(AL)0.75(Y)0.25
AL3ZR2	Zr2Al3		oF40	(43, Fdd2)	also Al3Hf2	2	(AL)3.0(HF, ZR)2.0
AL3ZR4	Al3Zr4		hP7	(191, P6/mmm)	also Al3Hf4	2	(AL)3.0(HF, TI, ZR)4.0
AL3ZR5	W5Si3 (D8m)	D8m	tI32	(140, I4/mcm)		2	(AL)3.0(TI, ZR)5.0
AL3ZR_D023	Al3Zr (D023)	D023	tI16	(139, I4/mmm)	also Al3Hf	2	(AL)3.0(HF, TI, ZR)1.0
AL45V7	Al45V7		mS104	(12, C2/m)		2	(AL)45.0(V)7.0
AL4C3	Al4C3 (D71)	D71	hR7	(166, R-3m)		2	(AL)4.0(C)3.0
AL4CR	mu-Al4Mn		hP574	(194, P6_3/mmc)		2	(AL)4.0(AL, CR, TI)1.0
AL4FE	AlmFe		tI110	(121, I-42m)		2	(AL)4.2(FE)1.0
AL4MN_R	lambda-Al4Mn		hP586	(194, P6_3/mmc)		2	(AL)461.0(MN)107.0
AL4MN_U	mu-Al4Mn		hP574	(194, P6_3/mmc)		2	(AL)4.0(MN)1.0
AL4PD	(Al4Pd)		hP*	(182, P6_322)		2	(AL)4.0(PD)1.0
AL4RE	Unknown Structure					2	(AL)4.0(RE)1.0
AL4W	Al4W		mS30	(8, Cm)	also Al4Mo	2	(AL)4.0(MO, W)1.0
AL4ZR5	Ti5Ga4		hP18	(193, P6_3/mcm)		2	(AL)4.0(ZR)5.0
AL5CO2_D811	Co2Al5 (D811)	D811	hP28	(194, P6_3/mmc)		2	(AL)5.0(CO)2.0
AL5FE2	Al2.8Fe		oS24	(63, Cmcm)		2	(AL)5.0(FE)2.0
AL5FE4	gamma-brass (Cu5Zn8, D82)	D82	cI52	(217, I-43m)		1	(AL, FE)1.0
AL5TI2	Al5Ti2		tP28	(123, P4/mmm)		2	(AL, CR, NB, TA, TI)5.0(AL, CR, NB, TA, TI, V, ZR)2.0
AL5TI3	Al5Ti3		tP32	(127, P4/mbm)		2	(AL)5.0(CR, NB, TA, TI)3.0
AL5W	Al5W		hP12	(182, P6_322)	also AL5MO	2	(AL)5.0(MO, W)1.0
AL63MO37	Unknown Structure					2	(AL)63.0(MO)37.0
AL6MN	MnAl6 (D2h)	D2h	oS28	(63, Cmcm)		2	(AL)6.0(MN, RE, RU)1.0
AL77W23	Unknown Structure					2	(AL)77.0(W)23.0
AL7CR	Al45V7		mS104	(12, C2/m)		2	(AL)13.0(AL, CR, TI)2.0
AL7W3	Unknown Structure					2	(AL)7.0(W)3.0
AL8CR5_HT	gamma-brass (Cu5Zn8, D82)	D82	cI52	(217, I-43m)		4	(AL, CR)2.0(AL, CR, TI)3.0(CR)2.0(AL)6.0
AL8CR5_LT	Cr5Al8 (D810)	D810	hR26	(160, R3m)		3	(AL)12.0(CR)5.0(AL, CR, TI)9.0
AL8CR5_MT	Unknown Structure					4	(AL, CR, TI)2.0(AL, CR, TI)3.0(CR)2.0(AL)6.0
AL8MO3	Al8Mo3		mS22	(12, C2/m)		2	(AL)8.0(MO)3.0
AL8V5	gamma-brass (Cu5Zn8, D82)	D82	cI52	(217, I-43m)		2	(AL, MN, V)8.0(AL, MN, TI, V)5.0
AL9CO2	Co2Al9 (D8d)	D8d	mP22	(14, P2_1/c)		2	(AL)9.0(CO)2.0
ALB12	alpha-AlB12		tP216	(92, P4_12_12)		2	(AL, TI)1.0(B)12.0
ALCR2	MoSi2 (C11b)	C11b	tI6	(139, I4/mmm)		2	(AL, CR, NI, PD)1.0(AL, CR, TI)2.0
ALCR3	Unknown Structure				AlCr3 super lattice	2	(AL, CR, TI)1.0(CR)3.0
ALCU_DEL	Al5Cu8		hR52	(160, R3m)		2	(AL)2.0(CU)3.0
ALCU_EPS	Ni2In (B82)	B82	hP6	(194, P6_3/mmc)		2	(AL, CU)1.0(CU)1.0
ALCU_ETA	AlCu(r)		mS20	(12, C2/m)		2	(AL, CU)1.0(CU)1.0
ALCU_ZETA	Al9Cu11(h)		oF88	(42, Fmm2)		2	(AL)9.0(CU)11.0
ALH3	AlH3		oP24	(58, Pnnm)		2	(AL)1.0(H)3.0
ALNTI2	AlCCr2		hP8	(194, P6_3/mmc)		3	(AL)1.0(N)1.0(TI)2.0
ALNTI3	Cubic Perovskite (CaTiO3, E21)	E21	cP5	(221, Pm-3m)		3	(AL)1.0(N)1.0(TI)3.0
ALN_B4	Wurtzite (ZnS, B4)	B4	hP4	(186, P6_3mc)		2	(AL)1.0(N)1.0
ALPHA_B19	beta'-AuCd (B19)	B19	oP4	(51, Pmma)		2	(PT, TI)1.0(PT, TI)1.0
ALPHA_SPINEL	Hausmannite (Mn3O4)		tI28	(141, I4_1/amd)		4	(CO+2, MN+2, MN+3, NI+2)1.0(AL+3, CR+3, FE+3, MN+2, MN+3, VA)2.0(MN+2, VA)2.0(O-2)4.0
ALRE	gamma-CuTi (B11)	B11	tP4	(129, P4/nmm)		2	(AL)1.0(RE)1.0
ALSI3TI2	Zr3Al4Si5		tI24	(141, I4_1/amd)		3	(AL)0.166667(SI)0.5(TI)0.333333
ALZR	CrB (B33)	B33	oS8	(63, Cmcm)	also AlHf, AlY	2	(AL)1.0(HF, Y, ZR)1.0
ANDALUSITE	Andalusite (Al2SiO5, S02)	S02	oP32	(58, Pnnm)	A high-pressure phase (Al2O3.SiO2)	4	(AL+3)1.0(AL+3)1.0(SI+4)1.0(O-2)5.0
B12ZR	UB12 (D2f)	D2f	cF52	(225, Fm-3m)	YB12, ZrB12	2	(B)12.0(Y, ZR)1.0
B19_ORTHO	beta'-AuCd (B19)	B19	oP4	(51, Pmma)	orthorhombic martensitie in Ti-Ni-based alloys	2	(CU, NI, TI)0.5(CU, NI, VA)0.5
B19_PRIME	NiTi		mP4	(11, P2_1/m)	monoclinic martensite in Ti-Ni-based alloys	2	(CU, NI, TI)0.5(CU, NI, VA)0.5
B2O3	B2O3		hP15	(152, P3_121)		1	(B2O3)1.0
B3SI	B13C2 B4C (D1g)	D1g	hR15	(166, R-3m)		3	(B)6.0(SI)2.0(B, SI)6.0
B4C	B13C2 B4C (D1g)	D1g	hR15	(166, R-3m)		2	(B11C, B12)1.0(B2, C2B, CB2, SI2)1.0
B5W2_X	Mo2B5 (D8i)	D8i	hR7	(166, R-3m)		2	(B, C, VA)5.0(W)2.0
B6SI	SiB6		oP280	(58, Pnnm)		3	(B)210.0(SI)23.0(B, SI)48.0
B9W2	W2B9		hP22	(147, P-3)		2	(B)9.0(W)2.0
BCT_A5	beta-Sn (A5)	A5	tI4	(141, I4_1/amd)		1	(AL, CU, SN, TI)1.0
BETAR_BORON	beta-B (R-105)		hR105	(166, R-3m)		2	(B)93.0(B, C, NB, SI, TI)12.0
DIS_BETA	V2H1.1		tI56	(141, I4_1/amd)	V-H binary	2	(H, VA)0.5(V)0.5
BETA_PHASE	V2H		mS6	(12, C2/m)	V-H binary	3	(H, VA)0.25(H, VA)0.25(V)0.5
BETA_V3O	CoO		tI4	(139, I4/mmm)		2	(V)1.0(O, VA)1.0
BNSI	alpha-B (hR12)		hR12	(166, R-3m)		3	(B)61.0(SI)1.0(B, SI)8.0
BN_B4	Wurtzite (ZnS, B4)	B4	hP4	(186, P6_3mc)		2	(B)1.0(N)1.0
BW_ALPHA	MoB (Bg)	Bg	tI16	(141, I4_1/amd)		2	(B, C, VA)1.0(W)1.0
BW_BETA	CrB (B33)	B33	oS8	(63, Cmcm)		2	(B, C, VA)1.0(W)1.0
CEMENTITE	Cementite (Fe3C, D011)	D011	oP16	(62, Pnma)	D011	2	(FE, MN)3.0(C, N)1.0
CHI_A12	alpha-Mn (A12)	A12	cI58	(217, I-43m)		3	(RE)24.0(HF, MO, NB, TA, TI, W, ZR)10.0(MO, NB, RE, TA, W)24.0
CO11ZR2	(Co11Hf2)		oP*	(50, Pban)		2	(CO)11.0(ZR)2.0
CO17Y2	Ni17Th2		hP38	(194, P6_3/mmc)		3	(CO2, Y)1.0(CO2, Y)2.0(CO)15.0
CO1SN1TI1	Unknown Structure					3	(CO, NI)1.0(SN)1.0(TI)1.0
CO1SN2	Khatyrkite (Al2Cu, C16)	C16	tI12	(140, I4/mcm)		2	(CO)0.333(SN)0.667
CO1SN3	Au3Zn		oS32	(64, Cmce)		2	(CO)0.25(SN)0.75
CO2SI_C23	Cotunnite (PbCl2, C23)	C23	oP12	(62, Pnma)	also Ni2Si(delta)	2	(AL, CO, NI, PD)2.0(AL, PD, SI)1.0
CO3SI	Ni3Sn (D019)	D019	hP8	(194, P6_3/mmc)		2	(CO)3.0(SI)1.0
CO3SN2	Ni2In (B82)	B82	hP6	(194, P6_3/mmc)		4	(CO)1.0(SN)1.0(CO, VA)0.5(CO, VA)0.5
CO3VV	Al3Pu		hP24	(194, P6_3/mmc)		2	(CO, V)3.0(CO, V)1.0
CO3Y1	Ni3Pu		hR12	(166, R-3m)		2	(CO)3.0(Y)1.0
CO3Y2	Unknown Structure		cP*			2	(CO)3.0(Y)2.0
CO3Y4	Co3Ho4		hP22	(176, P6_3/m)		2	(CO)3.0(Y)4.0
CO5Y8	Co5Y8		mP52	(14, P2_1/c)		2	(CO)5.0(Y)8.0
CO5Y_D2D	CaCu5 (D2d)	D2d	hP6	(191, P6/mmm)		3	(CO2, Y)1.0(CO)4.0(CO, VA)1.0
CO7HF	(Co11Hf2)		oP*	(50, Pban)		2	(CO)7.0(HF)1.0
CO7M2	(Co7Nb2)		mS18	(12, C2/m)		2	(CO)7.0(NB, TA, TI)2.0
CO7MO6	Fe7W6 (D85) mu-phase	D85	hR13	(166, R-3m)	mu phase	2	(CO, MO)7.0(CO, MO, TI)6.0
CO7W6	Fe7W6 (D85) mu-phase	D85	hR13	(166, R-3m)	mu phase	4	(CO, W)4.0(CO, W)2.0(CO, W)1.0(CO, W)6.0
CO7Y6	Unknown Structure					2	(CO)7.0(Y)6.0
COB	FeB (B27)	B27	oP8	(62, Pnma)		2	(CO)1.0(B)1.0
CORUNDUM	Corundum (Al2O3, D51)	D51	hR10	(167, R-3c)	corundum [Al2O3], eskolaite [Cr2O3], hematite [Fe2O3], Ti2O3, V2O3	3	(AL+3, CR+2, CR+3, FE+2, FE+3, MN+3, TI+3, V+3, V+4, VA)2.0(CR+3, FE+3, NI+2, VA)1.0(O-2)3.0
COSN	CoSn (B35)	B35	hP6	(191, P6/mmm)		2	(CO)0.5(SN)0.5
COY_BF	CrB (B33)	B33	oS8	(63, Cmcm)		2	(CO)1.0(Y)1.0
CR2B_ORTH	Mg2Cu (Cb)	Cb	oF48	(70, Fddd)		2	(CR)2.0(B)1.0
CR2PD3_L12	Bogdanovite (Cu3Au, L12)	L12	cP4	(221, Pm-3m)		2	(CR)0.4(PD)0.6
CR3MN5	alpha-Mn (A12)	A12	cI58	(217, I-43m)		2	(CR)3.0(MN)5.0
CR3SI_A15	Cr3Si (A15)	A15	cP8	(223, Pm-3n)	Cr3Ru, Mo3Si, V3Si, Mo3Al, Nb3Al, V3Co, V3Ni, V3Sn, Nb3Sn	3	(AL, CR, MO, NB, NI, PD, PT, RE, SI, SN, TI, V, ZR)3.0(AL, CO, CR, MO, NB, NI, PD, PT, RU, SI, SN, TI, V, ZR)1.0(VA)3.0
CR5B3	Cr5B3 (D8l)	D8l	tI32	(140, I4/mcm)		2	(CR)0.625(B)0.375
CR8FE16TI5	alpha-Mn (A12)	A12	cI58	(217, I-43m)		2	(CR, FE)24.0(TI)5.0
CRB4	CrB4		oI10	(71, Immm)		2	(CR)0.2(B)0.8
CRISTOBALITE	Ideal beta-Cristobalite (SiO2, C9)	C9	cF24	(227, Fd-3m)		1	(SIO2)1.0
CRNI2_OP6	MoPt2		oI6	(71, Immm)		2	(CR)1.0(NI)2.0
CRPD_L10	AuCu		tP4	(123, P4/mmm)		2	(CR)0.5(PD)0.5
CRSI2_C40	CrSi2 (C40)	C40	hP9	(180, P6_222)	also NbSi2, TaSi2, VSi2	2	(CR, MO, NB, SI, TA, TI, V, W)1.0(AL, CR, SI)2.0
CU10SN3	Cu10Sn3		hP26	(173, P6_3)		1	(CU, SN)1.0
CU15SI4_EPSILON	Cu15Si4 (D86)	D86	cI76	(220, I-43d)		2	(CU)0.789474(SI)0.210526
CU2TI	Au2V		oS12	(63, Cmcm)		2	(CU, NI)2.0(TI)1.0
CU33SI7_DELTA	Unknown Structure					2	(CU)0.825(SI)0.175
CU3SN	Cu3Sn		oS80	(63, Cmcm)		2	(CU, SN)3.0(CU, SN)1.0
CU3TI2	Cu3Ti2		tP10	(129, P4/nmm)		2	(CU, FE, NI)3.0(TI)2.0
CU41SN11	Cu41Sn11		cF416	(216, F-43m)		2	(CU, SN)41.0(CU, SN)11.0
CU4TI1	Au4Zr		oP20	(62, Pnma)		2	(CU, NI, TI)4.0(CU, NI, TI)1.0
CU4TI3	Cu4Ti3		tI14	(139, I4/mmm)		2	(CU, NI)4.0(TI)3.0
CU56SI11_GAMMA	Mg3Ru2		cP20	(213, P4_132)		2	(CU)0.835821(SI)0.164179
CU6SN5_HT	Ni2In (B82)	B82	hP6	(194, P6_3/mmc)		3	(CU)1.0(CU, SN)1.0(SN)1.0
CU6SN5_LT	Cu6Sn5		mS44	(15, C2/c)		3	(CU)1.0(CU, SN)1.0(SN)1.0
CUB_A13	beta-Mn (A13)	A13	cP20	(213, P4_132)		2	(AG, AL, CO, CR, FE, HF, MN, MO, NB, NI, RE, RU, SI, SN, TA, TI, V, W, Y, ZR)1.0(B, C, H, VA)1.0
CUO	Tenorite (CuO, B26)	B26	mS8	(15, C2/c)		2	(CU+2)1.0(O-2)1.0
CUPRITE_C3	Cuprite (Cu2O, C3)	C3	cP6	(224, Pn-3m)		2	(CU+1)2.0(O-2)1.0
CUSI_ETA	Cu3Si-h2		hR*	(162, P-31m)	Structure uncertain	2	(CU)0.76(SI)0.24
CUSN_GAMMA	BiF3 (D03)	D03	cF16	(225, Fm-3m)		1	(CU, SN)1.0
CUTI3	CuTi3 (L60)	L60	tP4	(123, P4/mmm)		2	(CU, TI)1.0(TI)3.0
CUTI_B11	gamma-CuTi (B11)	B11	tP4	(129, P4/nmm)		2	(CU, NI, TI)1.0(CU, NI, TI)1.0
CUZR2_C11B	MoSi2 (C11b)	C11b	tI6	(139, I4/mmm)	CuTi2	3	(CU, FE, NI, SI)1.0(NB, TI)2.0(O, VA)0.5
D0I_MO2B5	Mo2B5 (D8i)	D8i	hR7	(166, R-3m)		2	(MO, TI)0.32(B)0.68
D5A_M3B2	Si2U3 (D5a)	D5a	tP10	(127, P4/mbm)	TA3B2, NB3B2, V3B2	2	(FE, HF, MO, NB, TA, TI, V)3.0(B)2.0
DELTA_TIH2	Fluorite (CaF2, C1)	C1	cF12	(225, Fm-3m)	delta dihydrides	2	(HF, NB, TI, V, Y, ZR)1.0(H, VA)2.0
DIAMOND_A4	Diamond (A4)	A4	cF8	(227, Fd-3m)		1	(AL, B, C, H, O, SI, SN)1.0
FCC_A1	Face-Centered Cubic (Cu, A1, fcc)	A1	cF4	(225, Fm-3m)	Metallic FCC_A1 solution, e.g. (Al), (Cu)	2	(AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, W, Y, ZR)1.0(B, C, H, N, O, VA)1.0
FE1SN2	Khatyrkite (Al2Cu, C16)	C16	tI12	(140, I4/mcm)		2	(FE)1.0(SN)2.0
FE2SI	AlNi2		hP6	(164, P-3m1)		2	(FE)0.666667(SI)0.333333
FE3SN2	Fe3Sn2		hR10	(166, R-3m)		2	(FE)3.0(SN)2.0
FE4N_LP1	gama-Fe4N (L'10)	L'10	cP5	(221, Pm-3m)		2	(CO, CR, FE, MN, NI)4.0(N)1.0
FE5SN3	Ni2In (B82)	B82	hP6	(194, P6_3/mmc)		2	(FE)5.0(SN)3.0
FE7MO6	Fe7W6 (D85) mu-phase	D85	hR13	(166, R-3m)	mu phase	3	(FE)7.0(MO, TI)2.0(FE, MO, TI)4.0
FE7W6	Fe7W6 (D85) mu-phase	D85	hR13	(166, R-3m)		4	(FE, W)1.0(W)4.0(FE, W)2.0(FE, W)6.0
FECN_CHI	Mn5C2 (Fe5C2 Hagg carbide)		mS28	(15, C2/c)		2	(FE)2.2(C, N)1.0
FESI2_H	FeSi2-h		tP3	(123, P4/mmm)		2	(FE)0.3(SI)0.7
FESI2_L	FeSi2-l		oS48	(64, Cmce)		2	(FE)0.333333(SI)0.666667
FESI_B20	FeSi (B20)	B20	cP8	(198, P2_13)	also CoSi, CrSi, ReSi	2	(CO, CR, FE, MN, NI, RE)1.0(AL, SI)1.0
FESN	CoSn (B35)	B35	hP6	(191, P6/mmm)		2	(FE)1.0(SN)1.0
FLUORITE_C1	Fluorite (CaF2, C1)	C1	cF12	(225, Fm-3m)		2	(AL+3, CR+3, FE+2, HF+4, MN+2, MN+3, NI+2, SI+4, TI+4, Y+3, ZR, ZR+4)2.0(O-2, VA)4.0
GAMMA_D83	gamma-brass (Cu9Al4, D83)	D83	cP52	(215, P-43m)		3	(AL)4.0(AL, CU)1.0(CU)8.0
GAMMA_H	gamma-brass (Cu5Zn8, D82)	D82	cI52	(217, I-43m)		3	(AL)4.0(AL, CU)1.0(CU)8.0
GRAPHITE	Hexagonal Graphite (A9)	A9	hP4	(194, P6_3/mmc)		1	(B, C)1.0
HALITE	Rock Salt (NaCl, B1)	B1	cF8	(225, Fm-3m)	Wustite [FeO], Bunsenite [NiO], MnO, CoO, high temperature TiO, VO	2	(AL+3, CO+2, CO+3, CR+3, FE+2, FE+3, MN+2, MN+3, NI+2, NI+3, V, V+2, V+3, VA, Y+3, ZR+4)1.0(O-2, VA)1.0
HF3NI7	Hf3Ni7		aP20	(2, P-1)		2	(HF)0.3(NI)0.7
HF8NI21	Hf8Ni21		aP29	(2, P-1)	also ZR8NI21	2	(HF, ZR)8.0(NI)21.0
HFMN	NiTi2		cF96	(227, Fd-3m)		2	(HF)0.5(MN)0.5
HFNI3_ALPHA	PdRh2Ta		hP40	(194, P6_3/mmc)		2	(HF)0.25(NI)0.75
HFNI3_BETA	BaPb3		hR12	(166, R-3m)		2	(HF)0.25(NI)0.75
HFNI_ALPHA	CrB (B33)	B33	oS8	(63, Cmcm)		2	(HF)0.5(NI)0.5
HFRE	Zr21Re25		hR92	(167, R-3c)		2	(HF)1.0(RE)1.0
HIGH_SIGMA	sigma-CrFe (D8b)	D8b	tP30	(136, P4_2/mnm)		3	(MN)8.0(CR)4.0(CR, MN)18.0
KYANITE	Kyanite (Al2SiO5, S01)	S01	aP32	(2, P-1)		4	(AL+3)1.0(AL+3)1.0(SI+4)1.0(O-2)5.0
M23C6	Cr23C6 (D84)	D84	cF116	(225, Fm-3m)		3	(CR, MN)20.0(CR, MN)3.0(C)6.0
M2B_TETR	Khatyrkite (Al2Cu, C16)	C16	tI12	(140, I4/mcm)	Co2B, Fe2B, Mn2B, Mo2B, Ni2B	2	(CO, FE, MN, MO, NI, RE, TA, TI, W)2.0(B)1.0
M2O3C	Bixbyite (Mn2O3, D53)	D53	cI80	(206, Ia-3)		3	(AL+3, CR+3, FE+3, MN+3, NI+2, Y, Y+3, ZR+4)2.0(O-2, VA)3.0(O-2, VA)1.0
M2O3H	La2O3 (D52)	D52	hP5	(164, P-3m1)	hexagonal Y2O3	3	(MN+3, Y, Y+3, ZR+4)2.0(O-2, VA)3.0(O-2, VA)1.0
M2P_C22	Revised Fe2P (C22)	C22(II)	hP9	(189, P-62m)		2	(TI, ZR)2.0(SI)1.0
M3C2	Tongbaite (Cr3C2, D510)	D510	oP20	(62, Pnma)		2	(CR)3.0(C)2.0
M3SI1	Ti3P		tP32	(86, P4_2/n)	Ti3Si, Ta3Si, Zr3Si	2	(NB, TA, TI, ZR)3.0(SI)1.0
M3SI2_D5A	Si2U3 (D5a)	D5a	tP10	(127, P4/mbm)	Hf3Si2, Zr3Si2	2	(HF, ZR)3.0(SI)2.0
M5C2	Mn5C2 (Fe5C2 Hagg carbide)		mS28	(15, C2/c)		2	(MN)5.0(C)2.0
M5SI3_D88	Mavlyanovite (Mn5Si3, D88)	D88	hP16	(193, P6_3/mcm)	Ti5Si3, Fe5Si3, Zr5Si3, Y5Si3, Hf5Si3, Mn5Si3, Zr5Sn3, Zr5Sn4	4	(CR, FE, HF, MN, MO, NB, SI, TI, W, Y, ZR)2.0(AL, SI, SN)3.0(CR, FE, HF, MN, MO, NB, TI, Y, ZR)3.0(C, CO, SN, VA)1.0
M7C3	C3Cr7 (D101)	D101	oP40	(62, Pnma)		2	(CR, MN)7.0(C)3.0
MB_B33	CrB (B33)	B33	oS8	(63, Cmcm)	CrB, NbB, NiB, TaB, VB	2	(CR, MO, NB, NI, TA, TI, V, W)1.0(B)1.0
MC_ETA	CMo		hP12	(194, P6_3/mmc)		2	(MO)1.0(C, VA)1.0
MC_SHP	Tungsten Carbide (Bh)	Bh	hP2	(187, P-6m2)		2	(MO, W)1.0(C, N)1.0
MN11SI19	Mn11Si19		tP120	(118, P-4n2)		2	(MN)11.0(SI)19.0
MN12Y	Mn12Th (D2b)	D2b	tI26	(139, I4/mmm)		2	(MN)12.0(Y)1.0
MN1O2	Rutile (TiO2, C4)	C4	tP6	(136, P4_2/mnm)		2	(MN)1.0(O)2.0
MN2B_D1F	Mg2Cu (Cb)	Cb	oF48	(70, Fddd)		2	(MN)0.6707(B)0.3293
MN2SN	Ni2In (B82)	B82	hP6	(194, P6_3/mmc)		2	(MN)0.643(SN)0.357
MN3SI	BiF3 (D03)	D03	cF16	(225, Fm-3m)		2	(MN)3.0(SI)1.0
MN3SN2	Tongbaite (Cr3C2, D510)	D510	oP20	(62, Pnma)		2	(MN)3.0(SN)2.0
MN3TI	Unknown Structure					2	(MN)3.0(TI)1.0
MN4TI	R-(Co,Cr,Mo)		hR53	(148, R-3)		2	(MN)0.815(TI)0.185
MN6N4	Mn3N2		tI10	(139, I4/mmm)		2	(MN)6.0(N)4.0
MN6N5	CoO		tI4	(139, I4/mmm)		2	(MN)6.0(N)5.0
MN6SI	Fe7W6 (D85) mu-phase	D85	hR13	(166, R-3m)		2	(MN)17.0(SI)3.0
MN9SI2	Mn9Si2		oI186	(71, Immm)		2	(MN)33.0(SI)7.0
MNB4	MnB4		mS10	(12, C2/m)		2	(MN)0.2(B)0.8
MNNI2	Unknown Structure					2	(MN, NI)1.0(NI)2.0
MNSN2	Khatyrkite (Al2Cu, C16)	C16	tI12	(140, I4/mcm)		2	(SN)2.0(MN)1.0
MNTA	Unknown Structure					2	(MN)1.0(TA)1.0
MNTI_HT	Unknown Structure		t**			2	(MN)0.515(TI)0.485
MNTI_LT	Zr21Re25		hR92	(167, R-3c)		2	(MN)1.0(TI)1.0
MO4O11	Mo4O11		oP60	(33, Pna2_1)		2	(MO)4.0(O)11.0
MO8O23	High-Temperature Mo8O23		mP62	(13, P2/c)		2	(MO)8.0(O)23.0
MO9O26	Mo9O26		mP70	(13, P2/c)		2	(MO)1.0(O)2.889
MOB4	MoB4		hP16	(194, P6_3/mmc)		2	(MO, TI)0.2(B)0.8
MONI4_BETA	Ni4Mo (D1a)	D1a	tI10	(87, I4/m)		2	(MO, W)1.0(NI)4.0
MONI_DELTA	MoNi		oP56	(19, P2_12_12_1)		3	(NI)24.0(MO, NI)20.0(MO)12.0
MOO2	VO2		mP12	(14, P2_1/c)		2	(MO)1.0(O)2.0
MOO3	gamma-WO3		mP32	(14, P2_1/c)		2	(MO)1.0(O)3.0
MOSI2_C11B	MoSi2 (C11b)	C11b	tI6	(139, I4/mmm)		2	(MO, W)1.0(SI)2.0
MSI2_C1	Fluorite (CaF2, C1)	C1	cF12	(225, Fm-3m)		2	(CO, NI)1.0(SI)2.0
MSI_B27	FeB (B27)	B27	oP8	(62, Pnma)	TiSi, HfSi, YSi, ZrSi(alpha), SiZr	2	(HF, TI, Y, ZR)1.0(AL, SI)1.0
MULLITE	Al(Al0.7Si0.3)2O4.8		oP24	(55, Pbam)		4	(AL+3)1.0(AL+3)1.0(AL+3, SI+4)1.0(O-2, VA)5.0
MZR3_E1A	MgCuAl2 (E1a)		oS16	(63, Cmcm)		2	(CO, FE, NI)1.0(Y, ZR)3.0
NB1O2	alpha-NbO2		tI96	(88, I4_1/a)		2	(NB)1.0(O)2.0
NB2B3	V2B3		oS20	(63, Cmcm)		2	(NB)2.0(B)3.0
NB2O5	Nb2O5		mP99	(10, P2/m)		2	(NB)2.0(O)5.0
NB3RU5	Rh5Ge3		oP16	(55, Pbam)		2	(NB, RU)0.375(RU)0.625
NBH_BETA	Ta2H		oS8	(21, C222)		2	(NB)1.0(H, VA)1.1
NBO	NbO		cP6	(221, Pm-3m)		2	(NB)1.0(O)1.0
NBSN2	Mg2Cu (Cb)	Cb	oF48	(70, Fddd)		2	(NB, SN, V)1.0(NB, SN)2.0
NI10ZR7	Ni10Zr7		oS68	(64, Cmce)		2	(NI)23.0(HF, ZR)17.0
NI11ZR9	Pt11Zr9		tI40	(87, I4/m)		2	(NI, PD)11.0(HF, ZR)9.0
NI17Y2	Fe17Lu2		hP80	(194, P6_3/mmc)	also Fe17Y2	2	(FE, NI)1.0(Y)0.1176
NI2SI_TETA	AlNi2		hP6	(164, P-3m1)		3	(NI)1.0(NI, VA)1.0(SI)1.0
NI2TA	MoSi2 (C11b)	C11b	tI6	(139, I4/mmm)		2	(CO, NI)2.0(TA)1.0
NI2V	MoPt2		oI6	(71, Immm)		2	(NI, PD)2.0(V)1.0
NI2Y1	Ni2Tm		cF192	(216, F-43m)		2	(NI)2.0(Y)1.0
NI2Y3	Ni2Y3		tP80	(92, P4_12_12)		2	(NI)2.0(Y)3.0
NI31SI12	Ni31S12		hP42	(150, P321)		2	(NI)5.0(SI)2.0
NI3B_D011	Cementite (Fe3C, D011)	D011	oP16	(62, Pnma)		2	(CO, NI)3.0(B)1.0
NI3SI2	Ni3Si2		oP80	(36, Cmc2_1)		2	(NI)3.0(SI)2.0
NI3SI_MONOCL	Ge9Pd25		hP34	(147, P-3)		2	(NI)3.0(SI)1.0
NI3SI_ORTHO	Cementite (Fe3C, D011)	D011	oP16	(62, Pnma)		2	(NI)3.0(SI)1.0
NI3SN2_HT	Ni2In (B82)	B82	hP6	(194, P6_3/mmc)		3	(NI)0.33333(NI, SN)0.33334(SN)0.33333
NI3SN2_LT	Ni3Sn2		oP20	(62, Pnma)		3	(SN)0.2(NI, SN)0.4(NI)0.4
NI3SN4	delta-Ni3Sn4 (D7a)	D7a	mS14	(12, C2/m)		3	(NI)0.25(NI, SN)0.25(SN)0.5
NI3SN_D019	Ni3Sn (D019)	D019	hP8	(194, P6_3/mmc)		2	(SN)1.0(MN, NI)3.0
NI3SN_HT	BiF3 (D03)	D03	cF16	(225, Fm-3m)		3	(NI, SN)0.25(NI, SN)0.25(NI)0.5
NI3TA_D0A	beta-TiCu3 (D0a)	D0a	oP8	(59, Pmmn)	also Ni3Mo, Ni3Nb	2	(AL, CO, NB, NI)3.0(AL, MO, NB, NI, TA, V)1.0
NI3TI_D024	Ni3Ti (D024)	D024	hP16	(194, P6_3/mmc)		2	(AL, CU, NI, PD, TI, ZR)0.75(AL, CU, NI, PD, TI, ZR)0.25
NI3Y	Ni3Pu		hR12	(166, R-3m)		2	(FE, NI)3.0(Y)1.0
NI4B3	m-Ni4B3		mS28	(15, C2/c)		2	(NI)0.57142857(B)0.42857143
NI4Y	Unknown Structure		hR*			2	(NI)4.0(Y)1.0
NI5ZR	AuBe5 (C15b)	C15b	cF24	(216, F-43m)	also Ni5Y, Ni5Hf	2	(NI)5.0(HF, Y, ZR)1.0
NI7ZR2	Ni7Zr2		mS36	(12, C2/m)		2	(CO, NI)7.0(HF, Y, ZR)2.0
NI8TA	Pt8Ti		tI18	(139, I4/mmm)		2	(NI)8.0(TA)1.0
NISI_B31	MnP (B31)	B31	oP8	(62, Pnma)		2	(NI)1.0(SI)1.0
NITI2	NiTi2		cF96	(227, Fd-3m)		2	(CO, CU, FE, MO, NI, PD, TI)1.0(AL, HF, NI, TA, TI)2.0
NIZR	CrB (B33)	B33	oS8	(63, Cmcm)		2	(NI)1.0(Y, ZR)1.0
PD2TI	MoSi2 (C11b)	C11b	tI6	(139, I4/mmm)		2	(PD)2.0(TI)1.0
PD3TI2	Pd3Ti2		oS20	(63, Cmcm)		2	(PD)3.0(TI)2.0
PD4ZR3	Pd4Pu3		hR14	(148, R-3)		2	(PD)4.0(ZR)3.0
PD5TI3	Pd5Ti3		tP8	(123, P4/mmm)		2	(PD)5.0(TI)3.0
PDZRM	MoSi2 (C11b)	C11b	tI6	(139, I4/mmm)		3	(PD)1.0(ZR)1.0(PD, ZR)1.0
PDZR_ALPHA	(PdZr-alpha)		mS*	(8, Cm)		2	(PD)1.0(ZR)1.0
PDZR_BETA	CrB (B33)	B33	oS8	(63, Cmcm)		2	(PD)1.0(ZR)1.0
PSEUDO_BROOKITE	Pseudobrookite (Fe2TiO5, E41)	E41	oS32	(63, Cmcm)		3	(AL+3, TI+3, TI+4)1.0(AL+3, TI+3, TI+4)2.0(O-2)5.0
PT3TI4	Unknown Structure					2	(PT)3.0(TI)4.0
PT8TI	Pt8Ti		tI18	(139, I4/mmm)		2	(PT)8.0(TI)1.0
QUARTZ	alpha-Quartz (low Quartz)		hP9	(152, P3_121)		1	(SIO2)1.0
RE2O7	Re2O7		oP72	(19, P2_12_12_1)		1	(O7RE2)1.0
RE2SI	Re2Si		mP24	(14, P2_1/c)		2	(RE)2.0(SI)1.0
RE3B	Re3B		oS16	(63, Cmcm)		2	(RE)3.0(B)1.0
RE7B3	Fe3Th7 (D102)	D102	hP20	(186, P6_3mc)		3	(RE, RU)7.0(B)3.0(B, VA)3.0
REB2	ReB2		hP6	(194, P6_3/mmc)		3	(RE)1.0(B)2.0(B, VA)2.0
REO2	ReO2		mP14	(14, P2_1/c)		1	(O2RE1)1.0
REO3	alpha-ReO3 (D09)	D09	cP4	(221, Pm-3m)		1	(O3RE1)1.0
RESI2_C11B	Re4Si7		mS44	(8, Cm)		2	(RE)0.357(SI)0.643
REZR2	Zr21Re25		hR92	(167, R-3c)		2	(RE)1.0(ZR)2.0
RU1B2	RuB2		oP6	(59, Pmmn)		2	(RU)1.0(B)2.0
RU25Y44	Ru25Y44		oP276	(52, Pnna)		2	(RU)0.362(Y)0.638
RU2B3	Ru2B3		hP10	(194, P6_3/mmc)		2	(RU)2.0(B)3.0
RU2SI3	Ge3Ru2		oP40	(60, Pbcn)		2	(RU)2.0(SI)3.0
RU2SI_C37	Co2Si (C37)	C37	oP12	(62, Pnma)		2	(RU)2.0(SI)1.0
RU2SN3	Ru2Sn3		tP20	(116, P-4c2)		2	(RU)0.4(SN)0.6
RU2Y3	Er3Ru2		hP10	(176, P6_3/m)		2	(RU)0.4(Y)0.6
RU2Y5	Mn5C2 (Fe5C2 Hagg carbide)		mS28	(15, C2/c)		2	(RU)0.286(Y)0.714
RU3SN7	Ir3Ge7 (D8f)	D8f	cI40	(229, Im-3m)		2	(RU)0.3(SN)0.7
RU4SI3	Ru4Si3		oP28	(62, Pnma)		2	(RU)4.0(SI)3.0
RUB	Unknown Structure					2	(RU)1.0(B)1.0
RUSI	FeSi (B20)	B20	cP8	(198, P2_13)		2	(RU)1.0(SI)1.0
RUTILE_TIO2	Rutile (TiO2, C4)	C4	tP6	(136, P4_2/mnm)	TiO2, also the high-temperature VO2, RUO2	2	(AL+3, RU+4, SN+4, TI+4, V+4, ZR+4)1.0(O-2, VA-2)2.0
RUY3	Cementite (Fe3C, D011)	D011	oP16	(62, Pnma)		2	(RU)0.25(Y)0.75
R_MARTE	R_martensite		hP18	(157, P31m)	intermediate martensite in Ti-Ni-based alloys	2	(NI, TI)0.5(NI, VA)0.5
R_PHASE	R-(Co,Cr,Mo)		hR53	(148, R-3)		3	(FE)27.0(MO)14.0(FE, MO)12.0
SI3N4	Nierite (alpha-Si3N4)		hP28	(159, P31c)		2	(SI)3.0(N)4.0
SI5V6	Si5V6		oI44	(72, Ibam)		2	(SI)5.0(V)6.0
SIC	Zincblende (ZnS, B3)	B3	cF8	(216, F-43m)		2	(SI)1.0(B, C)1.0
SPINEL	Spinel (Al2MgO4, H11)	H11	cF56	(227, Fd-3m)		4	(AL+3, CO+2, CO+3, CR+2, CR+3, FE+2, FE+3, MN+2, NI+2)1.0(AL+3, CO+2, CO+3, CR+3, FE+2, FE+3, MN+2, MN+3, MN+4, NI+2, VA)2.0(CR+2, FE+2, MN+2, VA)2.0(O-2)4.0
T1CUNITI	MoSi2 (C11b)	C11b	tI6	(139, I4/mmm)		2	(CU, NI)2.0(TI)1.0
T2CUNITI	Cu3Ti2		tP10	(129, P4/nmm)		3	(CU)0.175(NI)2.825(TI)2.0
T4CUFETI	Unknown Structure				the Cu-Fe-Ti ternary phase, Tau4	2	(CU, FE)0.63(TI)0.37
T4CUNITI	BaPb3		hR12	(166, R-3m)		3	(CU, TI)0.075(CU, NI)0.675(TI)0.25
T5CUFETI	Unknown Structure				the Cu-Fe-Ti ternary phase, Tau5	2	(CU, FE)0.55(TI)0.45
T6CUNITI	Unknown Structure					3	(CU, TI)0.25(CU, NI)0.5(TI)0.25
TA1AL2	Al69Ta39		cF444	(216, F-43m)		2	(AL, TA, TI)0.6389(AL, TA, TI)0.3611
TA2H_EPSLON	Unknown Structure					2	(TA)2.0(H, VA)1.0
TA2O5_HT	Ta2O5-ht		tI44	(141, I4_1/amd)		2	(TA)2.0(O)5.0
TA2O5_LT	beta-Ta2O5		oP14	(49, Pccm)		2	(TA)2.0(O)5.0
TA5SI3_D8L	Cr5B3 (D8l)	D8l	tI32	(140, I4/mcm)		2	(HF, NB, TA, TI)5.0(AL, SI)3.0
TAAL	Al38Ta48		mP86	(14, P2_1/c)		2	(AL, TA, TI)0.8837(AL, TA, TI)1.1163
TAN_EPS	TaN-eps		hP6	(189, P-62m)		2	(TA)1.0(N)1.0
TAU	Cr23C6 (D84)	D84	cF116	(225, Fm-3m)		4	(CO, HF, NI)20.0(B)6.0(B, VA)6.0(HF, TI)3.0
TI10O19	Unknown Structure					2	(TI)10.0(O)19.0
TI20O39	Ti20O39		aP118	(2, P-1)		2	(TI)20.0(O)39.0
TI2ALC	AlCCr2		hP8	(194, P6_3/mmc)	H, Ti2AlC1-x	3	(TI)2.0(AL)1.0(C, VA)1.0
TI2NIH	Ti2NiH		cF128	(227, Fd-3m)		3	(TI)2.0(NI)1.0(H)1.0
TI2N_C4	Rutile (TiO2, C4)	C4	tP6	(136, P4_2/mnm)		2	(TI)2.0(N)1.0
TI2NI3	Ti2Ni3		tI10	(139, I4/mmm)		2	(NI)3.0(TI)2.0
TI2SN3	Ti2Sn3		oS40	(64, Cmce)		2	(CR, TI)2.0(SN)3.0
TI3AL1C2	CMo		hP12	(194, P6_3/mmc)	N, Ti3AlC2-x	3	(TI)3.0(AL, SI)1.0(C, VA)2.0
TI3ALC	Cubic Perovskite (CaTiO3, E21)	E21	cP5	(221, Pm-3m)	P, Ti3AlC1-x	3	(TI)3.0(AL)1.0(C, VA)1.0
TI3B4	Ta3B4 (D7b)	D7b	oI14	(71, Immm)	Cr3B4, Mn3B4, Nb3B4, Ti3B4, V3B4	2	(B)4.0(AL, CR, HF, MN, NB, TA, TI, V)3.0
TI3NI4	Ti3Ni4		hR42	(148, R-3)		2	(NI)4.0(TI)3.0
TI3CO5B2	Ti3Co5B2		tP20	(127, P4/mbm)		3	(TI)3.0(CO)5.0(B)2.0
TI3CU3O	Fe3W3C (E93)	E93	cF112	(227, Fd-3m)		3	(TI)3.0(CU)3.0(O)1.0
TI3N2	TiS-9R		hR6	(166, R-3m)		2	(TI)0.71(N)0.29
TI3O2	(Ti3O2)		hP5	(191, P6/mmm)		2	(TI)3.0(O)2.0
TI3O5	V3O5-ht		mS32	(15, C2/c)		2	(TI, V)3.0(O)5.0
TI4CU2O	W4Co2C		cF112	(227, Fd-3m)		3	(TI)4.0(CU)2.0(O)1.0
TI4N3	Sc2Te3		hR8	(166, R-3m)		2	(TI)0.685(N)0.315
TI4O7	Ti4O7-a		aP22	(2, P-1)		2	(TI, V)4.0(O)7.0
TI5O9	Ti5O9		aP28	(2, P-1)		2	(TI, V)5.0(O)9.0
TI6O11	Ti6O11		aP34	(2, P-1)		2	(TI, V)6.0(O)11.0
TI6SI2B	K2UF6		hP9	(189, P-62m)		3	(TI)6.0(SI)2.0(B)1.0
TI6SN5	Sn5Ti6-beta		hP22	(194, P6_3/mmc)		2	(CR, MO, NB, TI, ZR)6.0(AL, SN)5.0
TI7O13	Ti7O13		aP40	(2, P-1)		2	(TI, V)7.0(O)13.0
TI8O15	Ti8O15		aP46	(2, P-1)		2	(TI, V)8.0(O)15.0
TI9O17	Ti9O17		aP52	(2, P-1)		2	(TI)9.0(O)17.0
TIB2_C32	Hexagonal omega (C32)	C32	hP3	(191, P6/mmm)	TiB2, ZrB2, etc	2	(B)2.0(AL, CR, HF, MN, MO, NB, TA, TI, V, Y, ZR)1.0
TIB_B27	FeB (B27)	B27	oP8	(62, Pnma)	TiB, FeB, HfB, MnB etc	2	(B)1.0(CR, FE, HF, MN, MO, NB, TA, TI, V, W, Y, ZR)1.0
TIO_ALPHA	alpha-TiO		mS20	(12, C2/m)		2	(TI+2)1.0(O-2)1.0
TISI2_C54	TiSi2 (C54)	C54	oF24	(70, Fddd)		2	(MO, NB, RU, TI, ZR)1.0(AL, SI, SN)2.0
TRIDYMITE	Monoclinic (Cc) Low Tridymite (SiO2)		mS144	(9, Cc)		1	(SIO2)1.0
V2B3	V2B3		oS20	(63, Cmcm)		2	(V)0.4(B)0.6
V2O5	Shcherbinaite (V2O5) (Revised)		oP14	(59, Pmmn)		2	(V+5)2.0(O-2)5.0
V2O_SS	V7O3		mS20	(12, C2/m)	Gamma (V)	2	(V)1.0(O, VA)0.5
V3C2	Sc2Te3		hR8	(166, R-3m)		2	(V)3.0(C)2.0
V3H2	Unknown Structure					2	(V)0.6(H)0.4
V3O5_LT	V3O5-lt		mP32	(13, P2/c)		3	(V+3)2.0(V+4)1.0(O-2)5.0
V3O7	V3O7		mS120	(15, C2/c)		3	(V+5)2.0(V+4)1.0(O-2)7.0
V52O64	V13O16		tI116	(141, I4_1/amd)	delta-prime V-oxide	2	(V)52.0(O)64.0
V5B6	V5B6		oS22	(65, Cmmm)		2	(NB, TI, V)5.0(B)6.0
V6O13	V6O13		mS38	(12, C2/m)		3	(V+5)2.0(V+4)4.0(O-2)13.0
VO2_LT	VO2		mP12	(14, P2_1/c)		2	(V+4)1.0(O-2)2.0
W1O2	VO2		mP12	(14, P2_1/c)		1	(O2W1)1.0
W5SI3_D8M	W5Si3 (D8m)	D8m	tI32	(140, I4/mcm)		3	(CR, MO, NB, TI, V, W)4.0(CR, MO, NB, SI, TI, V, W)1.0(AL, SI, SN)3.0
WO2_72	Unknown Structure					1	(O2_72W1)1.0
WO2_90	Unknown Structure					1	(O2_90W1)1.0
WO2_96	Unknown Structure					1	(O2_96W1)1.0
WO3_HT	WO2.95		tP16	(113, P-42_1m)		1	(O3W1)1.0
WO3_LT	WO3		oP32	(60, Pbcn)		1	(O3W1)1.0
Y15C19_H	Unknown Structure					2	(C)19.0(Y)15.0
Y15C19_R	alpha-Y15C19		oP18	(55, Pbam)		2	(C)19.0(Y)15.0
Y1B6	CaB6 (D21)	D21	cP7	(221, Pm-3m)		2	(Y)1.0(B)6.0
Y2C3_H	Unknown Structure					3	(Y)2.0(C)2.0(C, VA)1.0
Y2C3_R	Sc3C4		tP70	(128, P4/mnc)		3	(Y)2.0(C)2.0(C, VA)1.0
Y3SI5_HT	Hexagonal omega (C32)	C32	hP3	(191, P6/mmm)		2	(Y)3.0(SI)5.0
Y3SI5_LT	Unknown Structure					2	(Y)3.0(SI)5.0
YB4	ThB4 (D1e)	D1e	tP20	(127, P4/mbm)		2	(Y)1.0(B)4.0
YB66	YB66		cF1936	(226, Fm-3c)		2	(Y)1.0(B)66.0
YC2_C11A	CaC2-I (C11a)	C11a	tI6	(139, I4/mmm)		1	(C2Y1)1.0
YC_GAMMA	Rock Salt (NaCl, B1)	B1	cF8	(225, Fm-3m)		2	(Y)1.0(C, C2, VA)1.0
YH3_EPSLON	H3Ho		hP24	(165, P-3c1)		2	(Y)1.0(H, VA)3.0
YSI2_HT	Unknown Structure					2	(Y)1.0(SI)2.0
ZR5SI4	Si4Zr5		tP36	(92, P4_12_12)	Ti5Si4, Hf5Si4, Y5Si4, Zr5Si4(alpha)	2	(HF, MO, NB, TI, Y, ZR)5.0(AL, SI)4.0
ZRO2_MONO	Baddeleyite (ZrO2, C43)	C43	mP12	(14, P2_1/c)		2	(AL+3, CR+3, HF+4, TI+4, Y+3, ZR+4)2.0(O-2, VA)4.0
ZRO2_TETR	HgI2 (C13)	C13	tP6	(137, P4_2/nmc)		2	(AL+3, CR+3, FE+2, HF+4, MN+2, MN+3, NI+2, TI+4, Y+3, ZR+4)2.0(O-2, VA)4.0
ZRSI2_C49	ZrSi2 (C49)	C49	oS12	(63, Cmcm)		2	(HF, NB, Y, ZR)1.0(SI)2.0
ZRSIO4	Zircon (ZrSiO4, S11)	S11	tI24	(141, I4_1/amd)		3	(SI+4)1.0(Y+3, ZR+4)1.0(O-2, VA)4.0
ZRTI2O6	Columbite (FeNb2O6, E51)	E51	oP36	(60, Pbcn)		3	(ZR+4)1.0(TI+4)2.0(O-2)6.0
ZRTIO4_ALPHA	Unknown Structure					3	(ZR+4)1.0(TI+4)1.0(O-2)4.0
ZRTIO4_BETA	zeta-Fe2N		oP12	(60, Pbcn)		2	(TI+4, ZR+4)2.0(O-2)4.0
GAS	Gas				Gas mixture	1	(AG, AG1AL1, AG1CU1, AG1H1, AG1O1, AG2, AL, AL1B1O2, AL1B3H12, AL1C1, AL1C2, AL1CU1, AL1H1, AL1H1O1_ALOH, AL1H1O1_HALO, AL1H1O2, AL1H2, AL1H2O2, AL1H3, AL1H3O3, AL1N1, AL1O1, AL1O2, AL2, AL2C2, AL2C6H18, AL2O1, AL2O2, AL2O3, B, B10H14, B1C1, B1C1H3O1, B1C2, B1C2H7O2, B1C3H9, B1C3H9O3, B1C6H15, B1H1, B1H1O1_BOH, B1H1O1_HBO, B1H1O2, B1H2, B1H2O1, B1H2O2, B1H3, B1H3O1, B1H3O2, B1H3O3, B1H6N1, B1N1, B1O1, B1O2, B2, B2C1, B2H4O4, B2H6, B2O1, B2O2, B2O3, B3H3O3, B3H3O6, B3H6N3, B5H9, C, C1H1, C1H1N1_HCN, C1H1N1_HNC, C1H1N1O1, C1H1O1, C1H1O2, C1H1SI1_1, C1H1SI1_2, C1H2, C1H2N4, C1H2O1, C1H2O2_CIS, C1H2O2_DIOXIRANE, C1H2O2_TRANS, C1H2SI1_1, C1H2SI1_2, C1H3, C1H3O1_CH2OH, C1H3O1_CH3O, C1H3SI1_1, C1H3SI1_2, C1H3SI1_3, C1H3SI1_4, C1H4, C1H4N2O1, C1H4O1, C1H4SI1_1, C1H4SI1_2, C1H4SI1_3, C1H5N1, C1H5SI1_1, C1H5SI1_2, C1H6SI1, C1N1, C1N1O1, C1N1O1_NCO, C1N2_CNN, C1N2_NCN, C1O1, C1O2, C1PT1, C1SI1, C1SI2, C1SI3, C1SI4, C2, C2H1, C2H10SI2, C2H1N1, C2H1SI1, C2H2, C2H2O1, C2H2SI1, C2H3, C2H3SI1_1, C2H3SI1_2, C2H4, C2H4O1_ACETALDEHYDE, C2H4O1_OXIRANE, C2H4O2_ACETICACID, C2H4O2_DIOXETANE, C2H4O3_123TRIOXOLANE, C2H4O3_124TRIOXOLANE, C2H4SI1_1, C2H4SI1_2, C2H5, C2H5SI1, C2H6, C2H6O1_1, C2H6O1_2, C2H6O1SI1, C2H6O2, C2H6SI1_1, C2H6SI1_2, C2H6SI1_3, C2H7SI1_1, C2H7SI1_2, C2H8SI1, C2H8SI1_2, C2N1_CCN, C2N1_CNC, C2N2, C2O1, C2SI1, C2SI2, C2SI3, C3, C3H1, C3H10SI1, C3H1N1, C3H4_1, C3H4_2, C3H6_1, C3H6_2, C3H6O1_1, C3H6O1_2, C3H8, C3H8SI1, C3H9SI1_1, C3H9SI1_2, C3N1, C3O2, C4, C4H1, C4H10_1, C4H10_2, C4H11SI1, C4H12SI1_1, C4H12SI1_2, C4H2_1, C4H2_2, C4H4_1, C4H4_2, C4H6_1, C4H6_2, C4H6_3, C4H6_4, C4H6_5, C4H8_1, C4H8_2, C4H8_3, C4H8_4, C4H8_5, C4H8_6, C4N1, C4N2, C4NI1O4, C5, C5FE1O5, C5H1N1, C5N1, C60, C6H6, C6H6O1, C6MO1O6, C6N1, C6N2, C9N1, CO, CO1H1, CO1H1O1, CO1H2O2, CO1O1, CO2, CR, CR1H1, CR1H1O1, CR1H1O2, CR1H1O3, CR1H2O2, CR1H2O3, CR1H2O4, CR1H3O3, CR1H3O4, CR1H4O4, CR1H4O5, CR1N1, CR1O1, CR1O2, CR1O3, CR2, CR2O1, CR2O2, CR2O3, CU, CU1H1, CU1H1O1, CU1O1, CU2, FE, FE1H1, FE1H1O1, FE1H1O2, FE1H2O2, FE1O1, FE1O2, FE2, H, H1MN1, H1MN1O1, H1MO1O1, H1MO1O2, H1MO3, H1N1, H1N1O1, H1N1O2_CIS, H1N1O2_TRANS, H1N1O3, H1N3, H1NI1, H1NI1O1, H1O1, H1O1W1, H1O2, H1O2W1, H1PT1, H1SI1, H1ZR1, H2, H2MO1O2, H2MO1O3, H2MO1O4, H2N1, H2N2_1_1N2H2, H2N2_CIS, H2N2_TRANS, H2N2O2, H2NI1O2, H2O1, H2O2, H2O2W1, H2O3SI1, H2O3W1, H2O4W1, H2SI1, H3N1, H3N1O1, H3SI1, H4N2, H4O4SI1, H4SI1, H4SN1, H6SI2, HF, HF1O1, HF1O2, MN, MN1O1, MN1O2, MO, MO1N1, MO1O1, MO1O2, MO1O3, MO2, MO2O6, MO3O9, MO4O12, MO5O15, N, N1NB1, N1O1, N1O2, N1O3, N1SI1, N1SI2, N1TI1, N1V1, N1ZR1, N2, N2O1, N2O2, N2O3, N2O4, N2O5, N3, NB, NB1O1, NB1O2, NI, NI1O1, NI2, O, O10V4, O12W4, O15W5, O1PD1, O1PT1, O1RE1, O1RU1, O1SI1, O1SN1, O1TA1, O1TI1, O1V1, O1W1, O1Y1, O1Y2, O1ZR1, O2, O2PT1, O2RE1, O2RU1, O2SI1, O2SI2, O2SN1, O2TA1, O2TI1, O2V1, O2W1, O2Y1, O2Y2, O2ZR1, O3, O3RE1, O3RU1, O3W1, O4RU1, O6RE2, O6W2, O7RE2, O8W3, O9W3, PD, PT, RE, RU, SI, SI2, SI3, SN, SN2, TA, TI, TI2, V, W, Y, ZR, ZR2)1.0

ALTI3_D019

Ni3Sn (D019)

D019

hP8

(194, P6_3/mmc)

Ti3Al

3

(AL, CO, CR, CU, MN, MO, NB, NI, TA, TI, V, W, ZR)3.0(AL, C, CR, MO, NB, SI, SN, TA, TI, V, W)1.0(H, O, VA)2.0

ALTI_L10

CuAu (L10)

L10

tP2

(123, P4/mmm)

TiAl

3

(AL, CO, CR, CU, MN, MO, NB, NI, PD, SN, TA, TI, V, W, ZR)1.0(AL, CO, CR, CU, MN, MO, NB, NI, PD, SN, TA, TI, V, W, ZR)1.0(C, H, O, SI, VA)2.0

B82_OMEGA

Ni2In (B82)

B82

hP6

(194, P6_3/mmc)

3

(AL, SN, TI)1.0(CO, CR, MO, NB, TA, TI, ZR)1.0(AL, TI)1.0

BCC_A2

Body-Centered Cubic (W, A2, bcc)

A2

cI2

(229, Im-3m)

Metallic BCC_A2 solution. If BCC_B2 is defined, this phase will be combined to it.

2

(, AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, VA, W, Y, ZR)1.0(B, C, H, N, O, VA)3.0

BCC_B2

CsCl (B2)

B2

cP2

(221, Pm-3m)

Solution of ordered BCC_B2, having Gibbs energy contribution from BCC_A2

3

(AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, VA, W, Y, ZR)0.5(AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, VA, W, Y, ZR)0.5(B, C, H, N, O, VA)3.0

FCC_B1

Rock Salt (NaCl, B1)

B1

cF8

(225, Fm-3m)

TiC, TiN, TiO

2

(AL, CR, HF, MO, NB, TA, TI, V, VA, W, ZR)1.0(C, N, O, VA)1.0

HCP_A3

Hexagonal Close Packed (Mg, A3, hcp)

A3

hP2

(194, P6_3/mmc)

Metallic HCP_A3 solution, alpha_Ti

2

(AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, W, Y, ZR)1.0(B, C, H, N, O, VA)0.5

LIQUID

Liquid

Metallic LIQUID:L solution phase

1

(AG, AL, AL1N1, AL2/3O1, AL2O4TI, AL4/3O2, B, BO3/2, C, CO, COO, COO3/2, CR, CRO, CRO3/2, CU, CU2O, CUO, FE, FEO, FEO3/2, H, H2O1, H2O2, HF, HF1/2O1, MN, MNO, MNO3/2, MO, MO1/2O1, MOO3, N, NB, NB1O1, NBO2, NBO5/2, NI, NIO, O, O1TI1, O2TI1, PD, PT, RE, RE1/2O1, REO7/2, RU, RU1/2O1, SI, SI1/2O1, SI2O4, SIO2, SN, SNO, SNO2, TA, TA2/5O1, TI, TIO3/2, V, V1O1, VO2, VO3/2, VO5/2, W, Y, Y2/3O1, ZR, ZR1/2O1)1.0

OMEGA

Hexagonal omega (C32)

C32

hP3

(191, P6/mmm)

s metastable structure of Ti

1

(, AL, B, C, CO, CR, FE, HF, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W, Y, ZR)1.0

O_PHASE

NaHg

oS16

(63, Cmcm)

The O phase

3

(NB, TA, TI)0.5(AL, NB, TA, TI)0.25(NB, TA, TI)0.25

TI2X_OMEGA

Hexagonal omega (C32)

C32

hP3

(191, P6/mmm)

Ordered Omega phase, B82 or C32 type

2

(TI)2.0(AL, B, C, CO, CR, FE, HF, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W, Y, ZR)1.0

C14_LAVES

MgZn2 Hexagonal Laves (C14)

C14

hP12

(194, P6_3/mmc)

2

(AL, CO, CR, FE, HF, MN, MO, NB, NI, PD, RE, RU, TA, TI, V, W, Y, ZR)2.0(AL, CO, CR, FE, HF, MN, MO, NB, NI, PD, RE, RU, TA, TI, V, W, Y, ZR)1.0

C15_LAVES

Cu2Mg Cubic Laves (C15)

C15

cF24

(227, Fd-3m)

2

(AL, CO, CR, FE, HF, MN, MO, NB, SI, TA, TI, V, W, Y, ZR)2.0(AL, CO, CR, FE, HF, MO, NB, SI, TA, TI, V, W, Y, ZR)1.0

C16_THETA

Khatyrkite (Al2Cu, C16)

C16

tI12

(140, I4/mcm)

Hf2Al, Hf2Si, Zr2Si Zr2Co, Ta2Co, Hf2Ni, Ta2Ni, Zr2Ni

2

(AL, HF, TA, TI, ZR)2.0(AL, CO, FE, NI, SI)1.0

C36_LAVES

MgNi2 Hexagonal Laves (C36)

C36

hP24

(194, P6_3/mmc)

2

(AL, CO, CR, FE, HF, MO, NB, TA, TI, ZR)2.0(AL, CO, CR, FE, HF, MO, NB, TA, TI, ZR)1.0

CBCC_A12

alpha-Mn (A12)

A12

cI58

(217, I-43m)

2

(AL, CO, CR, FE, MN, MO, NB, NI, RE, RU, SI, SN, TA, TI, V, W, Y, ZR)1.0(B, C, H, VA)1.0

DIS_MU

Fe7W6 (D85) mu-phase

D85

hR13

(166, R-3m)

Part of the description of MU_PHASE

1

(CO, FE, MN, MO, NB, NI, TA)1.0

MU_PHASE

Fe7W6 (D85) mu-phase

D85

hR13

(166, R-3m)

DIS_MU contribution is introduced in the description of this phase

4

(CO, FE, MN, MO, NB, NI, TA)1.0(CO, FE, MN, MO, NB, NI, TA)2.0(CO, FE, MN, MO, NB, NI, TA)6.0(CO, FE, MN, MO, NB, NI, TA)4.0

DIS_SIG

sigma-CrFe (D8b)

D8b

tP30

(136, P4_2/mnm)

1

(CO, CR, FE, MN, MO, NB, NI, RE, RU, TA, V, W)1.0

ORD_SIG

sigma-CrFe (D8b)

D8b

tP30

(136, P4_2/mnm)

3

(CO, CR, FE, MN, MO, NB, NI, RE, RU, TA, V, W)10.0(CO, CR, FE, MN, MO, NB, NI, RE, RU, TA, V, W)4.0(CO, CR, FE, MN, MO, NB, NI, RE, RU, TA, V, W)16.0

SIGMA

sigma-CrFe (D8b)

D8b

tP30

(136, P4_2/mnm)

3

(AL, CO, CR, FE, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W)10.0(CO, CR, FE, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W)4.0(AL, CO, CR, FE, MN, MO, NB, NI, RE, RU, SI, TA, TI, V, W)16.0

GPHASE

Th6Mn23 (D8a)

D8a

cF116

(225, Fm-3m)

4

(AL, CO)1.0(AL, TI)16.0(CO)7.0(TI)6.0

G_PHASE

Th6Mn23 (D8a)

D8a

cF116

(225, Fm-3m)

3

(AL, CO, CU, FE, MN, NI, PD, TI)16.0(HF, TI, Y, ZR)6.0(CO, CU, FE, MN, NI, PD)7.0

H_L21

Heusler (L21)

L21

cF16

(225, Fm-3m)

3

(AL, NI, SN, TI)0.5(AL, NI, TI)0.5(CO, CU, NI, VA)1.0

L10_FCC

CuAu (L10)

L10

tP2

(123, P4/mmm)

2

(MN, NI)0.5(MN, NI)0.5

L12_FCC

Bogdanovite (Cu3Au, L12)

L12

cP4

(221, Pm-3m)

2

(AG, AL, CO, CR, CU, FE, MN, NI, PD, PT, TI, ZR)0.75(AG, AL, CO, CR, CU, FE, MN, NI, PD, PT, SI, TA, TI, ZR)0.25

AF

FeGaO3

oP40

(33, Pna2_1)

Al2O3.Fe2O3

2

(AL2O3)1.0(FE2O3)1.0

AG1TI2

CuZr2

tI6

(139, I4/mmm)

2

(AG)1.0(TI)2.0

AGTI

CdTi

tP4

(129, P4/nmm)

2

(AG, TI)1.0(AG, TI)1.0

AL11CR2

Al5Cr

mS732

(15, C2/c)

2

(AL)10.0(AL, CR, TI)2.0

AL11CR4

Al11Mn4

aP15

(2, P-1)

2

(AL)11.0(AL, CR, TI)4.0

AL11MN4_HT

Mn6(Mn0.5Al0.5)8Al25

oP156

(62, Pnma)

2

(AL, MN)29.0(MN)10.0

AL11MN4_LT

Al11Mn4

aP15

(2, P-1)

2

(AL)11.0(MN)4.0

AL11RE4

Al11Mn4

aP15

(2, P-1)

2

(AL)11.0(RE)4.0

AL12MN

Al12W

cI26

(204, Im-3)

2

(AL)12.0(MN)1.0

AL12W

Al12W

cI26

(204, Im-3)

also AL12RE and AL12MO

2

(AL)12.0(MO, RE, W)1.0

AL13CO4

Orthorhombic Co4Al13

oP102

(31, Pmn2_1)

2

(AL)13.0(CO)4.0

AL13FE4

Al13Fe4

mS102

(12, C2/m)

also Al13Ru4

3

(AL)0.6275(FE, RU)0.235(AL, VA)0.1375

AL17MO4

Al17Mo4

mS84

(5, C2)

2

(AL)17.0(MO)4.0

AL1RE2

CuZr2

tI6

(139, I4/mmm)

C11_b

2

(AL)1.0(RE)2.0

AL1ZR2

Ni2In (B82)

B82

hP6

(194, P6_3/mmc)

also AlY2

2

(AL)1.0(TI, Y, ZR)2.0

AL21PT8

Al21Pt8

tI116

(88, I4_1/a)

also Al21Pd8

2

(AL)21.0(PD, PT)8.0

AL21V2

Al10V

cF176

(227, Fd-3m)

2

(AL)21.0(V)2.0

AL22MO5

Al22Mo5

oF216

(43, Fdd2)

2

(AL)22.0(MO)5.0

AL23V4

Al23V4

hP54

(194, P6_3/mmc)

2

(AL)23.0(V)4.0

AL2CU_C16

Khatyrkite (Al2Cu, C16)

C16

tI12

(140, I4/mcm)

2

(AL)2.0(AL, CU)1.0

AL2FE

Al2Fe

aP18

(1, P1)

2

(AL)2.0(FE)1.0

AL2N2TI3

(Al2Ti3N2)

hP22

(186, P6_3mc)

3

(AL)2.0(N)2.0(TI)3.0

AL2PD5

Unknown Structure

2

(AL)2.0(AL, PD)5.0

AL2TI

Ga2Hf

tI24

(141, I4_1/amd)

2

(AL, NB, TA, TI)2.0(AL, CO, CR, NB, TA, TI, V, ZR)1.0

AL2W

CrSi2 (C40)

C40

hP9

(180, P6_222)

2

(AL)2.0(W)1.0

AL2ZR3

Zr3Al2

tP20

(136, P4_2/mnm)

also Al2Hf3, Al2Y3

2

(AL)2.0(HF, TI, Y, ZR)3.0

AL3CO

Os4Al13

mS34

(12, C2/m)

2

(AL)3.0(CO)1.0

AL3MO

MoAl3

mS32

(12, C2/m)

2

(AL)3.0(MO)1.0

AL3NI1

Cementite (Fe3C, D011)

D011

oP16

(62, Pnma)

2

(AL)0.75(NI)0.25

AL3NI2

Al3Ni2 (D513)

D513

hP5

(164, P-3m1)

3

(AL, PD)3.0(AL, NI, PD, RU)2.0(NI, RU, VA)1.0

AL3NI5

Ga3Pt5

oS16

(65, Cmmm)

2

(AL)0.375(NI)0.625

AL3PD1

(Al3Pd)

oP*

(33, Pna2_1)

2

(AL)3.0(PD)1.0

AL3PD5

Rh5Ge3

oP16

(55, Pbam)

also Al3Pt5

2

(AL)3.0(PD, PT)5.0

AL3TI_D022

Al3Ti (D022)

D022

tI8

(139, I4/mmm)

also Al3V

2

(AL, MN, MO, NB, PD, SI, TI, V)3.0(AL, CO, CR, MN, MO, NB, NI, PD, SI, TA, TI, V, ZR)1.0

AL3TI_LT

Al3Ti-LT

tI32

(139, I4/mmm)

2

(AL, CR, NB, TI)3.0(AL, CR, NB, TI, V, ZR)1.0

AL3Y_HT

BaPb3

hR12

(166, R-3m)

2

(AL)0.75(Y)0.25

AL3Y_LT

Ni3Sn (D019)

D019

hP8

(194, P6_3/mmc)

2

(AL)0.75(Y)0.25

AL3ZR2

Zr2Al3

oF40

(43, Fdd2)

also Al3Hf2

2

(AL)3.0(HF, ZR)2.0

AL3ZR4

Al3Zr4

hP7

(191, P6/mmm)

also Al3Hf4

2

(AL)3.0(HF, TI, ZR)4.0

AL3ZR5

W5Si3 (D8m)

D8m

tI32

(140, I4/mcm)

2

(AL)3.0(TI, ZR)5.0

AL3ZR_D023

Al3Zr (D023)

D023

tI16

(139, I4/mmm)

also Al3Hf

2

(AL)3.0(HF, TI, ZR)1.0

AL45V7

Al45V7

mS104

(12, C2/m)

2

(AL)45.0(V)7.0

AL4C3

Al4C3 (D71)

D71

hR7

(166, R-3m)

2

(AL)4.0(C)3.0

AL4CR

mu-Al4Mn

hP574

(194, P6_3/mmc)

2

(AL)4.0(AL, CR, TI)1.0

AL4FE

AlmFe

tI110

(121, I-42m)

2

(AL)4.2(FE)1.0

AL4MN_R

lambda-Al4Mn

hP586

(194, P6_3/mmc)

2

(AL)461.0(MN)107.0

AL4MN_U

mu-Al4Mn

hP574

(194, P6_3/mmc)

2

(AL)4.0(MN)1.0

AL4PD

(Al4Pd)

hP*

(182, P6_322)

2

(AL)4.0(PD)1.0

AL4RE

Unknown Structure

2

(AL)4.0(RE)1.0

AL4W

Al4W

mS30

(8, Cm)

also Al4Mo

2

(AL)4.0(MO, W)1.0

AL4ZR5

Ti5Ga4

hP18

(193, P6_3/mcm)

2

(AL)4.0(ZR)5.0

AL5CO2_D811

Co2Al5 (D811)

D811

hP28

(194, P6_3/mmc)

2

(AL)5.0(CO)2.0

AL5FE2

Al2.8Fe

oS24

(63, Cmcm)

2

(AL)5.0(FE)2.0

AL5FE4

gamma-brass (Cu5Zn8, D82)

D82

cI52

(217, I-43m)

1

(AL, FE)1.0

AL5TI2

Al5Ti2

tP28

(123, P4/mmm)

2

(AL, CR, NB, TA, TI)5.0(AL, CR, NB, TA, TI, V, ZR)2.0

AL5TI3

Al5Ti3

tP32

(127, P4/mbm)

2

(AL)5.0(CR, NB, TA, TI)3.0

AL5W

Al5W

hP12

(182, P6_322)

also AL5MO

2

(AL)5.0(MO, W)1.0

AL63MO37

Unknown Structure

2

(AL)63.0(MO)37.0

AL6MN

MnAl6 (D2h)

D2h

oS28

(63, Cmcm)

2

(AL)6.0(MN, RE, RU)1.0

AL77W23

Unknown Structure

2

(AL)77.0(W)23.0

AL7CR

Al45V7

mS104

(12, C2/m)

2

(AL)13.0(AL, CR, TI)2.0

AL7W3

Unknown Structure

2

(AL)7.0(W)3.0

AL8CR5_HT

gamma-brass (Cu5Zn8, D82)

D82

cI52

(217, I-43m)

4

(AL, CR)2.0(AL, CR, TI)3.0(CR)2.0(AL)6.0

AL8CR5_LT

Cr5Al8 (D810)

D810

hR26

(160, R3m)

3

(AL)12.0(CR)5.0(AL, CR, TI)9.0

AL8CR5_MT

Unknown Structure

4

(AL, CR, TI)2.0(AL, CR, TI)3.0(CR)2.0(AL)6.0

AL8MO3

Al8Mo3

mS22

(12, C2/m)

2

(AL)8.0(MO)3.0

AL8V5

gamma-brass (Cu5Zn8, D82)

D82

cI52

(217, I-43m)

2

(AL, MN, V)8.0(AL, MN, TI, V)5.0

AL9CO2

Co2Al9 (D8d)

D8d

mP22

(14, P2_1/c)

2

(AL)9.0(CO)2.0

ALB12

alpha-AlB12

tP216

(92, P4_12_12)

2

(AL, TI)1.0(B)12.0

ALCR2

MoSi2 (C11b)

C11b

tI6

(139, I4/mmm)

2

(AL, CR, NI, PD)1.0(AL, CR, TI)2.0

ALCR3

Unknown Structure

AlCr3 super lattice

2

(AL, CR, TI)1.0(CR)3.0

ALCU_DEL

Al5Cu8

hR52

(160, R3m)

2

(AL)2.0(CU)3.0

ALCU_EPS

Ni2In (B82)

B82

hP6

(194, P6_3/mmc)

2

(AL, CU)1.0(CU)1.0

ALCU_ETA

AlCu(r)

mS20

(12, C2/m)

2

(AL, CU)1.0(CU)1.0

ALCU_ZETA

Al9Cu11(h)

oF88

(42, Fmm2)

2

(AL)9.0(CU)11.0

ALH3

AlH3

oP24

(58, Pnnm)

2

(AL)1.0(H)3.0

ALNTI2

AlCCr2

hP8

(194, P6_3/mmc)

3

(AL)1.0(N)1.0(TI)2.0

ALNTI3

Cubic Perovskite (CaTiO3, E21)

E21

cP5

(221, Pm-3m)

3

(AL)1.0(N)1.0(TI)3.0

ALN_B4

Wurtzite (ZnS, B4)

B4

hP4

(186, P6_3mc)

2

(AL)1.0(N)1.0

ALPHA_B19

beta'-AuCd (B19)

B19

oP4

(51, Pmma)

2

(PT, TI)1.0(PT, TI)1.0

ALPHA_SPINEL

Hausmannite (Mn3O4)

tI28

(141, I4_1/amd)

4

(CO+2, MN+2, MN+3, NI+2)1.0(AL+3, CR+3, FE+3, MN+2, MN+3, VA)2.0(MN+2, VA)2.0(O-2)4.0

ALRE

gamma-CuTi (B11)

B11

tP4

(129, P4/nmm)

2

(AL)1.0(RE)1.0

ALSI3TI2

Zr3Al4Si5

tI24

(141, I4_1/amd)

3

(AL)0.166667(SI)0.5(TI)0.333333

ALZR

CrB (B33)

B33

oS8

(63, Cmcm)

also AlHf, AlY

2

(AL)1.0(HF, Y, ZR)1.0

ANDALUSITE

Andalusite (Al2SiO5, S02)

S02

oP32

(58, Pnnm)

A high-pressure phase (Al2O3.SiO2)

4

(AL+3)1.0(AL+3)1.0(SI+4)1.0(O-2)5.0

B12ZR

UB12 (D2f)

D2f

cF52

(225, Fm-3m)

YB12, ZrB12

2

(B)12.0(Y, ZR)1.0

B19_ORTHO

beta'-AuCd (B19)

B19

oP4

(51, Pmma)

orthorhombic martensitie in Ti-Ni-based alloys

2

(CU, NI, TI)0.5(CU, NI, VA)0.5

B19_PRIME

NiTi

mP4

(11, P2_1/m)

monoclinic martensite in Ti-Ni-based alloys

2

(CU, NI, TI)0.5(CU, NI, VA)0.5

B2O3

hP15

(152, P3_121)

1

(B2O3)1.0

B3SI

B13C2 B4C (D1g)

D1g

hR15

(166, R-3m)

3

(B)6.0(SI)2.0(B, SI)6.0

B4C

B13C2 B4C (D1g)

D1g

hR15

(166, R-3m)

2

(B11C, B12)1.0(B2, C2B, CB2, SI2)1.0

B5W2_X

Mo2B5 (D8i)

D8i

hR7

(166, R-3m)

2

(B, C, VA)5.0(W)2.0

B6SI

SiB6

oP280

(58, Pnnm)

3

(B)210.0(SI)23.0(B, SI)48.0

B9W2

W2B9

hP22

(147, P-3)

2

(B)9.0(W)2.0

BCT_A5

beta-Sn (A5)

A5

tI4

(141, I4_1/amd)

1

(AL, CU, SN, TI)1.0

BETAR_BORON

beta-B (R-105)

hR105

(166, R-3m)

2

(B)93.0(B, C, NB, SI, TI)12.0

DIS_BETA

V2H1.1

tI56

(141, I4_1/amd)

V-H binary

2

(H, VA)0.5(V)0.5

BETA_PHASE

V2H

mS6

(12, C2/m)

V-H binary

3

(H, VA)0.25(H, VA)0.25(V)0.5

BETA_V3O

CoO

tI4

(139, I4/mmm)

2

(V)1.0(O, VA)1.0

BNSI

alpha-B (hR12)

hR12

(166, R-3m)

3

(B)61.0(SI)1.0(B, SI)8.0

BN_B4

Wurtzite (ZnS, B4)

B4

hP4

(186, P6_3mc)

2

(B)1.0(N)1.0

BW_ALPHA

MoB (Bg)

Bg

tI16

(141, I4_1/amd)

2

(B, C, VA)1.0(W)1.0

BW_BETA

CrB (B33)

B33

oS8

(63, Cmcm)

2

(B, C, VA)1.0(W)1.0

CEMENTITE

Cementite (Fe3C, D011)

D011

oP16

(62, Pnma)

D011

2

(FE, MN)3.0(C, N)1.0

CHI_A12

alpha-Mn (A12)

A12

cI58

(217, I-43m)

3

(RE)24.0(HF, MO, NB, TA, TI, W, ZR)10.0(MO, NB, RE, TA, W)24.0

CO11ZR2

(Co11Hf2)

oP*

(50, Pban)

2

(CO)11.0(ZR)2.0

CO17Y2

Ni17Th2

hP38

(194, P6_3/mmc)

3

(CO2, Y)1.0(CO2, Y)2.0(CO)15.0

CO1SN1TI1

Unknown Structure

3

(CO, NI)1.0(SN)1.0(TI)1.0

CO1SN2

Khatyrkite (Al2Cu, C16)

C16

tI12

(140, I4/mcm)

2

(CO)0.333(SN)0.667

CO1SN3

Au3Zn

oS32

(64, Cmce)

2

(CO)0.25(SN)0.75

CO2SI_C23

Cotunnite (PbCl2, C23)

C23

oP12

(62, Pnma)

also Ni2Si(delta)

2

(AL, CO, NI, PD)2.0(AL, PD, SI)1.0

CO3SI

Ni3Sn (D019)

D019

hP8

(194, P6_3/mmc)

2

(CO)3.0(SI)1.0

CO3SN2

Ni2In (B82)

B82

hP6

(194, P6_3/mmc)

4

(CO)1.0(SN)1.0(CO, VA)0.5(CO, VA)0.5

CO3VV

Al3Pu

hP24

(194, P6_3/mmc)

2

(CO, V)3.0(CO, V)1.0

CO3Y1

Ni3Pu

hR12

(166, R-3m)

2

(CO)3.0(Y)1.0

CO3Y2

Unknown Structure

cP*

2

(CO)3.0(Y)2.0

CO3Y4

Co3Ho4

hP22

(176, P6_3/m)

2

(CO)3.0(Y)4.0

CO5Y8

Co5Y8

mP52

(14, P2_1/c)

2

(CO)5.0(Y)8.0

CO5Y_D2D

CaCu5 (D2d)

D2d

hP6

(191, P6/mmm)

3

(CO2, Y)1.0(CO)4.0(CO, VA)1.0

CO7HF

(Co11Hf2)

oP*

(50, Pban)

2

(CO)7.0(HF)1.0

CO7M2

(Co7Nb2)

mS18

(12, C2/m)

2

(CO)7.0(NB, TA, TI)2.0

CO7MO6

Fe7W6 (D85) mu-phase

D85

hR13

(166, R-3m)

mu phase

2

(CO, MO)7.0(CO, MO, TI)6.0

CO7W6

Fe7W6 (D85) mu-phase

D85

hR13

(166, R-3m)

mu phase

4

(CO, W)4.0(CO, W)2.0(CO, W)1.0(CO, W)6.0

CO7Y6

Unknown Structure

2

(CO)7.0(Y)6.0

COB

FeB (B27)

B27

oP8

(62, Pnma)

2

(CO)1.0(B)1.0

CORUNDUM

Corundum (Al2O3, D51)

D51

hR10

(167, R-3c)

corundum [Al2O3], eskolaite [Cr2O3], hematite [Fe2O3], Ti2O3, V2O3

3

(AL+3, CR+2, CR+3, FE+2, FE+3, MN+3, TI+3, V+3, V+4, VA)2.0(CR+3, FE+3, NI+2, VA)1.0(O-2)3.0

COSN

CoSn (B35)

B35

hP6

(191, P6/mmm)

2

(CO)0.5(SN)0.5

COY_BF

CrB (B33)

B33

oS8

(63, Cmcm)

2

(CO)1.0(Y)1.0

CR2B_ORTH

Mg2Cu (Cb)

Cb

oF48

(70, Fddd)

2

(CR)2.0(B)1.0

CR2PD3_L12

Bogdanovite (Cu3Au, L12)

L12

cP4

(221, Pm-3m)

2

(CR)0.4(PD)0.6

CR3MN5

alpha-Mn (A12)

A12

cI58

(217, I-43m)

2

(CR)3.0(MN)5.0

CR3SI_A15

Cr3Si (A15)

A15

cP8

(223, Pm-3n)

Cr3Ru, Mo3Si, V3Si, Mo3Al, Nb3Al, V3Co, V3Ni, V3Sn, Nb3Sn

3

(AL, CR, MO, NB, NI, PD, PT, RE, SI, SN, TI, V, ZR)3.0(AL, CO, CR, MO, NB, NI, PD, PT, RU, SI, SN, TI, V, ZR)1.0(VA)3.0

CR5B3

Cr5B3 (D8l)

D8l

tI32

(140, I4/mcm)

2

(CR)0.625(B)0.375

CR8FE16TI5

alpha-Mn (A12)

A12

cI58

(217, I-43m)

2

(CR, FE)24.0(TI)5.0

CRB4

CrB4

oI10

(71, Immm)

2

(CR)0.2(B)0.8

CRISTOBALITE

Ideal beta-Cristobalite (SiO2, C9)

C9

cF24

(227, Fd-3m)

1

(SIO2)1.0

CRNI2_OP6

MoPt2

oI6

(71, Immm)

2

(CR)1.0(NI)2.0

CRPD_L10

AuCu

tP4

(123, P4/mmm)

2

(CR)0.5(PD)0.5

CRSI2_C40

CrSi2 (C40)

C40

hP9

(180, P6_222)

also NbSi2, TaSi2, VSi2

2

(CR, MO, NB, SI, TA, TI, V, W)1.0(AL, CR, SI)2.0

CU10SN3

Cu10Sn3

hP26

(173, P6_3)

1

(CU, SN)1.0

CU15SI4_EPSILON

Cu15Si4 (D86)

D86

cI76

(220, I-43d)

2

(CU)0.789474(SI)0.210526

CU2TI

Au2V

oS12

(63, Cmcm)

2

(CU, NI)2.0(TI)1.0

CU33SI7_DELTA

Unknown Structure

2

(CU)0.825(SI)0.175

CU3SN

Cu3Sn

oS80

(63, Cmcm)

2

(CU, SN)3.0(CU, SN)1.0

CU3TI2

Cu3Ti2

tP10

(129, P4/nmm)

2

(CU, FE, NI)3.0(TI)2.0

CU41SN11

Cu41Sn11

cF416

(216, F-43m)

2

(CU, SN)41.0(CU, SN)11.0

CU4TI1

Au4Zr

oP20

(62, Pnma)

2

(CU, NI, TI)4.0(CU, NI, TI)1.0

CU4TI3

Cu4Ti3

tI14

(139, I4/mmm)

2

(CU, NI)4.0(TI)3.0

CU56SI11_GAMMA

Mg3Ru2

cP20

(213, P4_132)

2

(CU)0.835821(SI)0.164179

CU6SN5_HT

Ni2In (B82)

B82

hP6

(194, P6_3/mmc)

3

(CU)1.0(CU, SN)1.0(SN)1.0

CU6SN5_LT

Cu6Sn5

mS44

(15, C2/c)

3

(CU)1.0(CU, SN)1.0(SN)1.0

CUB_A13

beta-Mn (A13)

A13

cP20

(213, P4_132)

2

(AG, AL, CO, CR, FE, HF, MN, MO, NB, NI, RE, RU, SI, SN, TA, TI, V, W, Y, ZR)1.0(B, C, H, VA)1.0

CUO

Tenorite (CuO, B26)

B26

mS8

(15, C2/c)

2

(CU+2)1.0(O-2)1.0

CUPRITE_C3

Cuprite (Cu2O, C3)

C3

cP6

(224, Pn-3m)

2

(CU+1)2.0(O-2)1.0

CUSI_ETA

Cu3Si-h2

hR*

(162, P-31m)

Structure uncertain

2

(CU)0.76(SI)0.24

CUSN_GAMMA

BiF3 (D03)

D03

cF16

(225, Fm-3m)

1

(CU, SN)1.0

CUTI3

CuTi3 (L60)

L60

tP4

(123, P4/mmm)

2

(CU, TI)1.0(TI)3.0

CUTI_B11

gamma-CuTi (B11)

B11

tP4

(129, P4/nmm)

2

(CU, NI, TI)1.0(CU, NI, TI)1.0

CUZR2_C11B

MoSi2 (C11b)

C11b

tI6

(139, I4/mmm)

CuTi2

3

(CU, FE, NI, SI)1.0(NB, TI)2.0(O, VA)0.5

D0I_MO2B5

Mo2B5 (D8i)

D8i

hR7

(166, R-3m)

2

(MO, TI)0.32(B)0.68

D5A_M3B2

Si2U3 (D5a)

D5a

tP10

(127, P4/mbm)

TA3B2, NB3B2, V3B2

2

(FE, HF, MO, NB, TA, TI, V)3.0(B)2.0

DELTA_TIH2

Fluorite (CaF2, C1)

C1

cF12

(225, Fm-3m)

delta dihydrides

2

(HF, NB, TI, V, Y, ZR)1.0(H, VA)2.0

DIAMOND_A4

Diamond (A4)

A4

cF8

(227, Fd-3m)

1

(AL, B, C, H, O, SI, SN)1.0

FCC_A1

Face-Centered Cubic (Cu, A1, fcc)

A1

cF4

(225, Fm-3m)

Metallic FCC_A1 solution, e.g. (Al), (Cu)

2

(AG, AL, CO, CR, CU, FE, HF, MN, MO, NB, NI, PD, PT, RE, RU, SI, SN, TA, TI, V, W, Y, ZR)1.0(B, C, H, N, O, VA)1.0

FE1SN2

Khatyrkite (Al2Cu, C16)

C16

tI12

(140, I4/mcm)

2

(FE)1.0(SN)2.0

FE2SI

AlNi2

hP6

(164, P-3m1)

2

(FE)0.666667(SI)0.333333

FE3SN2

Fe3Sn2

hR10

(166, R-3m)

2

(FE)3.0(SN)2.0

FE4N_LP1

gama-Fe4N (L'10)

L'10

cP5

(221, Pm-3m)

2

(CO, CR, FE, MN, NI)4.0(N)1.0

FE5SN3

Ni2In (B82)

B82

hP6

(194, P6_3/mmc)

2

(FE)5.0(SN)3.0

FE7MO6

Fe7W6 (D85) mu-phase

D85

hR13

(166, R-3m)

mu phase

3

(FE)7.0(MO, TI)2.0(FE, MO, TI)4.0

FE7W6

Fe7W6 (D85) mu-phase

D85

hR13

(166, R-3m)

4

(FE, W)1.0(W)4.0(FE, W)2.0(FE, W)6.0

FECN_CHI

Mn5C2 (Fe5C2 Hagg carbide)

mS28

(15, C2/c)

2

(FE)2.2(C, N)1.0

FESI2_H

FeSi2-h

tP3

(123, P4/mmm)

2

(FE)0.3(SI)0.7

FESI2_L

FeSi2-l

oS48

(64, Cmce)

2

(FE)0.333333(SI)0.666667

FESI_B20

FeSi (B20)

B20

cP8

(198, P2_13)

also CoSi, CrSi, ReSi

2

(CO, CR, FE, MN, NI, RE)1.0(AL, SI)1.0

FESN

CoSn (B35)

B35

hP6

(191, P6/mmm)

2

(FE)1.0(SN)1.0

FLUORITE_C1

Fluorite (CaF2, C1)

C1

cF12

(225, Fm-3m)

2

(AL+3, CR+3, FE+2, HF+4, MN+2, MN+3, NI+2, SI+4, TI+4, Y+3, ZR, ZR+4)2.0(O-2, VA)4.0

GAMMA_D83

gamma-brass (Cu9Al4, D83)

D83

cP52

(215, P-43m)

3

(AL)4.0(AL, CU)1.0(CU)8.0

GAMMA_H

gamma-brass (Cu5Zn8, D82)

D82

cI52

(217, I-43m)

3

(AL)4.0(AL, CU)1.0(CU)8.0

GRAPHITE

Hexagonal Graphite (A9)

A9

hP4

(194, P6_3/mmc)

1

(B, C)1.0

HALITE

Rock Salt (NaCl, B1)

B1

cF8

(225, Fm-3m)

Wustite [FeO], Bunsenite [NiO], MnO, CoO, high temperature TiO, VO

2

(AL+3, CO+2, CO+3, CR+3, FE+2, FE+3, MN+2, MN+3, NI+2, NI+3, V, V+2, V+3, VA, Y+3, ZR+4)1.0(O-2, VA)1.0

HF3NI7

Hf3Ni7

aP20

(2, P-1)

2

(HF)0.3(NI)0.7

HF8NI21

Hf8Ni21

aP29

(2, P-1)

also ZR8NI21

2

(HF, ZR)8.0(NI)21.0

HFMN

NiTi2

cF96

(227, Fd-3m)

2

(HF)0.5(MN)0.5

HFNI3_ALPHA

PdRh2Ta

hP40

(194, P6_3/mmc)

2

(HF)0.25(NI)0.75

HFNI3_BETA

BaPb3

hR12

(166, R-3m)

2

(HF)0.25(NI)0.75

HFNI_ALPHA

CrB (B33)

B33

oS8

(63, Cmcm)

2

(HF)0.5(NI)0.5

HFRE

Zr21Re25

hR92

(167, R-3c)

2

(HF)1.0(RE)1.0

HIGH_SIGMA

sigma-CrFe (D8b)

D8b

tP30

(136, P4_2/mnm)

3

(MN)8.0(CR)4.0(CR, MN)18.0

KYANITE

Kyanite (Al2SiO5, S01)

S01

aP32

(2, P-1)

4

(AL+3)1.0(AL+3)1.0(SI+4)1.0(O-2)5.0

M23C6

Cr23C6 (D84)

D84

cF116

(225, Fm-3m)

3

(CR, MN)20.0(CR, MN)3.0(C)6.0

M2B_TETR

Khatyrkite (Al2Cu, C16)

C16

tI12

(140, I4/mcm)

Co2B, Fe2B, Mn2B, Mo2B, Ni2B

2

(CO, FE, MN, MO, NI, RE, TA, TI, W)2.0(B)1.0

M2O3C

Bixbyite (Mn2O3, D53)

D53

cI80

(206, Ia-3)

3

(AL+3, CR+3, FE+3, MN+3, NI+2, Y, Y+3, ZR+4)2.0(O-2, VA)3.0(O-2, VA)1.0

M2O3H

La2O3 (D52)

D52

hP5

(164, P-3m1)

hexagonal Y2O3

3

(MN+3, Y, Y+3, ZR+4)2.0(O-2, VA)3.0(O-2, VA)1.0

M2P_C22

Revised Fe2P (C22)

C22(II)

hP9

(189, P-62m)

2

(TI, ZR)2.0(SI)1.0

M3C2

Tongbaite (Cr3C2, D510)

D510

oP20

(62, Pnma)

2

(CR)3.0(C)2.0

M3SI1

Ti3P

tP32

(86, P4_2/n)

Ti3Si, Ta3Si, Zr3Si

2

(NB, TA, TI, ZR)3.0(SI)1.0

M3SI2_D5A

Si2U3 (D5a)

D5a

tP10

(127, P4/mbm)

Hf3Si2, Zr3Si2

2

(HF, ZR)3.0(SI)2.0

M5C2

Mn5C2 (Fe5C2 Hagg carbide)

mS28

(15, C2/c)

2

(MN)5.0(C)2.0

M5SI3_D88

Mavlyanovite (Mn5Si3, D88)

D88

hP16

(193, P6_3/mcm)

Ti5Si3, Fe5Si3, Zr5Si3, Y5Si3, Hf5Si3, Mn5Si3, Zr5Sn3, Zr5Sn4

4

(CR, FE, HF, MN, MO, NB, SI, TI, W, Y, ZR)2.0(AL, SI, SN)3.0(CR, FE, HF, MN, MO, NB, TI, Y, ZR)3.0(C, CO, SN, VA)1.0

M7C3

C3Cr7 (D101)

D101

oP40

(62, Pnma)

2

(CR, MN)7.0(C)3.0

MB_B33

CrB (B33)

B33

oS8

(63, Cmcm)

CrB, NbB, NiB, TaB, VB

2

(CR, MO, NB, NI, TA, TI, V, W)1.0(B)1.0

MC_ETA

CMo

hP12

(194, P6_3/mmc)

2

(MO)1.0(C, VA)1.0

MC_SHP

Tungsten Carbide (Bh)

Bh

hP2

(187, P-6m2)

2

(MO, W)1.0(C, N)1.0

MN11SI19

Mn11Si19

tP120

(118, P-4n2)

2

(MN)11.0(SI)19.0

MN12Y

Mn12Th (D2b)

D2b

tI26

(139, I4/mmm)

2

(MN)12.0(Y)1.0

MN1O2

Rutile (TiO2, C4)

C4

tP6

(136, P4_2/mnm)

2

(MN)1.0(O)2.0

MN2B_D1F

Mg2Cu (Cb)

Cb

oF48

(70, Fddd)

2

(MN)0.6707(B)0.3293

MN2SN

Ni2In (B82)

B82

hP6

(194, P6_3/mmc)

2

(MN)0.643(SN)0.357

MN3SI

BiF3 (D03)

D03

cF16

(225, Fm-3m)

2

(MN)3.0(SI)1.0

MN3SN2

Tongbaite (Cr3C2, D510)

D510

oP20

(62, Pnma)

2

(MN)3.0(SN)2.0

MN3TI

Unknown Structure

2

(MN)3.0(TI)1.0

MN4TI

R-(Co,Cr,Mo)

hR53

(148, R-3)

2

(MN)0.815(TI)0.185

MN6N4

Mn3N2

tI10

(139, I4/mmm)

2

(MN)6.0(N)4.0

MN6N5

CoO

tI4

(139, I4/mmm)

2

(MN)6.0(N)5.0

MN6SI

Fe7W6 (D85) mu-phase

D85

hR13

(166, R-3m)

2

(MN)17.0(SI)3.0

MN9SI2

Mn9Si2

oI186

(71, Immm)

2

(MN)33.0(SI)7.0

MNB4

MnB4

mS10

(12, C2/m)

2

(MN)0.2(B)0.8

MNNI2

Unknown Structure

2

(MN, NI)1.0(NI)2.0

MNSN2

Khatyrkite (Al2Cu, C16)

C16

tI12

(140, I4/mcm)

2

(SN)2.0(MN)1.0

MNTA

Unknown Structure

2

(MN)1.0(TA)1.0

MNTI_HT

Unknown Structure

t**

2

(MN)0.515(TI)0.485

MNTI_LT

Zr21Re25

hR92

(167, R-3c)

2

(MN)1.0(TI)1.0

MO4O11

Mo4O11

oP60

(33, Pna2_1)

2

(MO)4.0(O)11.0

MO8O23

High-Temperature Mo8O23

mP62

(13, P2/c)

2

(MO)8.0(O)23.0

MO9O26

Mo9O26

mP70

(13, P2/c)

2

(MO)1.0(O)2.889

MOB4

MoB4

hP16

(194, P6_3/mmc)

2

(MO, TI)0.2(B)0.8

MONI4_BETA

Ni4Mo (D1a)

D1a

tI10

(87, I4/m)

2

(MO, W)1.0(NI)4.0

MONI_DELTA

MoNi

oP56

(19, P2_12_12_1)

3

(NI)24.0(MO, NI)20.0(MO)12.0

MOO2

VO2

mP12

(14, P2_1/c)

2

(MO)1.0(O)2.0

MOO3

gamma-WO3

mP32

(14, P2_1/c)

2

(MO)1.0(O)3.0

MOSI2_C11B

MoSi2 (C11b)

C11b

tI6

(139, I4/mmm)

2

(MO, W)1.0(SI)2.0

MSI2_C1

Fluorite (CaF2, C1)

C1

cF12

(225, Fm-3m)

2

(CO, NI)1.0(SI)2.0

MSI_B27

FeB (B27)

B27

oP8

(62, Pnma)

TiSi, HfSi, YSi, ZrSi(alpha), SiZr

2

(HF, TI, Y, ZR)1.0(AL, SI)1.0

MULLITE

Al(Al0.7Si0.3)2O4.8

oP24

(55, Pbam)

4

(AL+3)1.0(AL+3)1.0(AL+3, SI+4)1.0(O-2, VA)5.0

MZR3_E1A

MgCuAl2 (E1a)

oS16

(63, Cmcm)

2

(CO, FE, NI)1.0(Y, ZR)3.0

NB1O2

alpha-NbO2

tI96

(88, I4_1/a)

2

(NB)1.0(O)2.0

NB2B3

V2B3

oS20

(63, Cmcm)

2

(NB)2.0(B)3.0

NB2O5

Nb2O5

mP99

(10, P2/m)

2

(NB)2.0(O)5.0

NB3RU5

Rh5Ge3

oP16

(55, Pbam)

2

(NB, RU)0.375(RU)0.625

NBH_BETA

Ta2H

oS8

(21, C222)

2

(NB)1.0(H, VA)1.1

NBO

NbO

cP6

(221, Pm-3m)

2

(NB)1.0(O)1.0

NBSN2

Mg2Cu (Cb)

Cb

oF48

(70, Fddd)

2

(NB, SN, V)1.0(NB, SN)2.0

NI10ZR7

Ni10Zr7

oS68

(64, Cmce)

2

(NI)23.0(HF, ZR)17.0

NI11ZR9

Pt11Zr9

tI40

(87, I4/m)

2

(NI, PD)11.0(HF, ZR)9.0

NI17Y2

Fe17Lu2

hP80

(194, P6_3/mmc)

also Fe17Y2

2

(FE, NI)1.0(Y)0.1176

NI2SI_TETA

AlNi2

hP6

(164, P-3m1)

3

(NI)1.0(NI, VA)1.0(SI)1.0

NI2TA

MoSi2 (C11b)

C11b

tI6

(139, I4/mmm)

2

(CO, NI)2.0(TA)1.0

NI2V

MoPt2

oI6

(71, Immm)

2

(NI, PD)2.0(V)1.0

NI2Y1

Ni2Tm

cF192

(216, F-43m)

2

(NI)2.0(Y)1.0

NI2Y3

Ni2Y3

tP80

(92, P4_12_12)

2

(NI)2.0(Y)3.0

NI31SI12

Ni31S12

hP42

(150, P321)

2

(NI)5.0(SI)2.0

NI3B_D011

Cementite (Fe3C, D011)

D011

oP16

(62, Pnma)

2

(CO, NI)3.0(B)1.0

NI3SI2

Ni3Si2

oP80

(36, Cmc2_1)

2

(NI)3.0(SI)2.0

NI3SI_MONOCL

Ge9Pd25

hP34

(147, P-3)

2

(NI)3.0(SI)1.0

NI3SI_ORTHO

Cementite (Fe3C, D011)

D011

oP16

(62, Pnma)

2

(NI)3.0(SI)1.0

NI3SN2_HT

Ni2In (B82)

B82

hP6

(194, P6_3/mmc)

3

(NI)0.33333(NI, SN)0.33334(SN)0.33333

NI3SN2_LT

Ni3Sn2

oP20

(62, Pnma)

3

(SN)0.2(NI, SN)0.4(NI)0.4

NI3SN4

delta-Ni3Sn4 (D7a)

D7a

mS14

(12, C2/m)

3

(NI)0.25(NI, SN)0.25(SN)0.5

NI3SN_D019

Ni3Sn (D019)

D019

hP8

(194, P6_3/mmc)

2

(SN)1.0(MN, NI)3.0

NI3SN_HT

BiF3 (D03)

D03

cF16

(225, Fm-3m)

3

(NI, SN)0.25(NI, SN)0.25(NI)0.5

NI3TA_D0A

beta-TiCu3 (D0a)

D0a

oP8

(59, Pmmn)

also Ni3Mo, Ni3Nb

2

(AL, CO, NB, NI)3.0(AL, MO, NB, NI, TA, V)1.0

NI3TI_D024

Ni3Ti (D024)

D024

hP16

(194, P6_3/mmc)

2

(AL, CU, NI, PD, TI, ZR)0.75(AL, CU, NI, PD, TI, ZR)0.25

NI3Y

Ni3Pu

hR12

(166, R-3m)

2

(FE, NI)3.0(Y)1.0

NI4B3

m-Ni4B3

mS28

(15, C2/c)

2

(NI)0.57142857(B)0.42857143

NI4Y

Unknown Structure

hR*

2

(NI)4.0(Y)1.0

NI5ZR

AuBe5 (C15b)

C15b

cF24

(216, F-43m)

also Ni5Y, Ni5Hf

2

(NI)5.0(HF, Y, ZR)1.0

NI7ZR2

Ni7Zr2

mS36

(12, C2/m)

2

(CO, NI)7.0(HF, Y, ZR)2.0

NI8TA

Pt8Ti

tI18

(139, I4/mmm)

2

(NI)8.0(TA)1.0

NISI_B31

MnP (B31)

B31

oP8

(62, Pnma)

2

(NI)1.0(SI)1.0

NITI2

NiTi2

cF96

(227, Fd-3m)

2

(CO, CU, FE, MO, NI, PD, TI)1.0(AL, HF, NI, TA, TI)2.0

NIZR

CrB (B33)

B33

oS8

(63, Cmcm)

2

(NI)1.0(Y, ZR)1.0

PD2TI

MoSi2 (C11b)

C11b

tI6

(139, I4/mmm)

2

(PD)2.0(TI)1.0

PD3TI2

Pd3Ti2

oS20

(63, Cmcm)

2

(PD)3.0(TI)2.0

PD4ZR3

Pd4Pu3

hR14

(148, R-3)

2

(PD)4.0(ZR)3.0

PD5TI3

Pd5Ti3

tP8

(123, P4/mmm)

2

(PD)5.0(TI)3.0

PDZRM

MoSi2 (C11b)

C11b

tI6

(139, I4/mmm)

3

(PD)1.0(ZR)1.0(PD, ZR)1.0

PDZR_ALPHA

(PdZr-alpha)

mS*

(8, Cm)

2

(PD)1.0(ZR)1.0

PDZR_BETA

CrB (B33)

B33

oS8

(63, Cmcm)

2

(PD)1.0(ZR)1.0

PSEUDO_BROOKITE

Pseudobrookite (Fe2TiO5, E41)

E41

oS32

(63, Cmcm)

3

(AL+3, TI+3, TI+4)1.0(AL+3, TI+3, TI+4)2.0(O-2)5.0

PT3TI4

Unknown Structure

2

(PT)3.0(TI)4.0

PT8TI

Pt8Ti

tI18

(139, I4/mmm)

2

(PT)8.0(TI)1.0

QUARTZ

alpha-Quartz (low Quartz)

hP9

(152, P3_121)

1

(SIO2)1.0

RE2O7

Re2O7

oP72

(19, P2_12_12_1)

1

(O7RE2)1.0

RE2SI

Re2Si

mP24

(14, P2_1/c)

2

(RE)2.0(SI)1.0

RE3B

Re3B

oS16

(63, Cmcm)

2

(RE)3.0(B)1.0

RE7B3

Fe3Th7 (D102)

D102

hP20

(186, P6_3mc)

3

(RE, RU)7.0(B)3.0(B, VA)3.0

REB2

ReB2

hP6

(194, P6_3/mmc)

3

(RE)1.0(B)2.0(B, VA)2.0

REO2

ReO2

mP14

(14, P2_1/c)

1

(O2RE1)1.0

REO3

alpha-ReO3 (D09)

D09

cP4

(221, Pm-3m)

1

(O3RE1)1.0

RESI2_C11B

Re4Si7

mS44

(8, Cm)

2

(RE)0.357(SI)0.643

REZR2

Zr21Re25

hR92

(167, R-3c)

2

(RE)1.0(ZR)2.0

RU1B2

RuB2

oP6

(59, Pmmn)

2

(RU)1.0(B)2.0

RU25Y44

Ru25Y44

oP276

(52, Pnna)

2

(RU)0.362(Y)0.638

RU2B3

Ru2B3

hP10

(194, P6_3/mmc)

2

(RU)2.0(B)3.0

RU2SI3

Ge3Ru2

oP40

(60, Pbcn)

2

(RU)2.0(SI)3.0

RU2SI_C37

Co2Si (C37)

C37

oP12

(62, Pnma)

2

(RU)2.0(SI)1.0

RU2SN3

Ru2Sn3

tP20

(116, P-4c2)

2

(RU)0.4(SN)0.6

RU2Y3

Er3Ru2

hP10

(176, P6_3/m)

2

(RU)0.4(Y)0.6

RU2Y5

Mn5C2 (Fe5C2 Hagg carbide)

mS28

(15, C2/c)

2

(RU)0.286(Y)0.714

RU3SN7

Ir3Ge7 (D8f)

D8f

cI40

(229, Im-3m)

2

(RU)0.3(SN)0.7

RU4SI3

Ru4Si3

oP28

(62, Pnma)

2

(RU)4.0(SI)3.0

RUB

Unknown Structure

2

(RU)1.0(B)1.0

RUSI

FeSi (B20)

B20

cP8

(198, P2_13)

2

(RU)1.0(SI)1.0

RUTILE_TIO2

Rutile (TiO2, C4)

C4

tP6

(136, P4_2/mnm)

TiO2, also the high-temperature VO2, RUO2

2

(AL+3, RU+4, SN+4, TI+4, V+4, ZR+4)1.0(O-2, VA-2)2.0

RUY3

Cementite (Fe3C, D011)

D011

oP16

(62, Pnma)

2

(RU)0.25(Y)0.75

R_MARTE

R_martensite

hP18

(157, P31m)

intermediate martensite in Ti-Ni-based alloys

2

(NI, TI)0.5(NI, VA)0.5

R_PHASE

R-(Co,Cr,Mo)

hR53

(148, R-3)

3

(FE)27.0(MO)14.0(FE, MO)12.0

SI3N4

Nierite (alpha-Si3N4)

hP28

(159, P31c)

2

(SI)3.0(N)4.0

SI5V6

Si5V6

oI44

(72, Ibam)

2

(SI)5.0(V)6.0

SIC

Zincblende (ZnS, B3)

B3

cF8

(216, F-43m)

2

(SI)1.0(B, C)1.0

SPINEL

Spinel (Al2MgO4, H11)

H11

cF56

(227, Fd-3m)

4

(AL+3, CO+2, CO+3, CR+2, CR+3, FE+2, FE+3, MN+2, NI+2)1.0(AL+3, CO+2, CO+3, CR+3, FE+2, FE+3, MN+2, MN+3, MN+4, NI+2, VA)2.0(CR+2, FE+2, MN+2, VA)2.0(O-2)4.0

T1CUNITI

MoSi2 (C11b)

C11b

tI6

(139, I4/mmm)

2

(CU, NI)2.0(TI)1.0

T2CUNITI

Cu3Ti2

tP10

(129, P4/nmm)

3

(CU)0.175(NI)2.825(TI)2.0

T4CUFETI

Unknown Structure

the Cu-Fe-Ti ternary phase, Tau4

2

(CU, FE)0.63(TI)0.37

T4CUNITI

BaPb3

hR12

(166, R-3m)

3

(CU, TI)0.075(CU, NI)0.675(TI)0.25

T5CUFETI

Unknown Structure

the Cu-Fe-Ti ternary phase, Tau5

2

(CU, FE)0.55(TI)0.45

T6CUNITI

Unknown Structure

3

(CU, TI)0.25(CU, NI)0.5(TI)0.25

TA1AL2

Al69Ta39

cF444

(216, F-43m)

2

(AL, TA, TI)0.6389(AL, TA, TI)0.3611

TA2H_EPSLON

Unknown Structure

2

(TA)2.0(H, VA)1.0

TA2O5_HT

Ta2O5-ht

tI44

(141, I4_1/amd)

2

(TA)2.0(O)5.0

TA2O5_LT

beta-Ta2O5

oP14

(49, Pccm)

2

(TA)2.0(O)5.0

TA5SI3_D8L

Cr5B3 (D8l)

D8l

tI32

(140, I4/mcm)

2

(HF, NB, TA, TI)5.0(AL, SI)3.0

TAAL

Al38Ta48

mP86

(14, P2_1/c)

2

(AL, TA, TI)0.8837(AL, TA, TI)1.1163

TAN_EPS

TaN-eps

hP6

(189, P-62m)

2

(TA)1.0(N)1.0

TAU

Cr23C6 (D84)

D84

cF116

(225, Fm-3m)

4

(CO, HF, NI)20.0(B)6.0(B, VA)6.0(HF, TI)3.0

TI10O19

Unknown Structure

2

(TI)10.0(O)19.0

TI20O39

Ti20O39

aP118

(2, P-1)

2

(TI)20.0(O)39.0

TI2ALC

AlCCr2

hP8

(194, P6_3/mmc)

H, Ti2AlC1-x

3

(TI)2.0(AL)1.0(C, VA)1.0

TI2NIH

Ti2NiH

cF128

(227, Fd-3m)

3

(TI)2.0(NI)1.0(H)1.0

TI2N_C4

Rutile (TiO2, C4)

C4

tP6

(136, P4_2/mnm)

2

(TI)2.0(N)1.0

TI2NI3

Ti2Ni3

tI10

(139, I4/mmm)

2

(NI)3.0(TI)2.0

TI2SN3

Ti2Sn3

oS40

(64, Cmce)

2

(CR, TI)2.0(SN)3.0

TI3AL1C2

CMo

hP12

(194, P6_3/mmc)

N, Ti3AlC2-x

3

(TI)3.0(AL, SI)1.0(C, VA)2.0

TI3ALC

Cubic Perovskite (CaTiO3, E21)

E21

cP5

(221, Pm-3m)

P, Ti3AlC1-x

3

(TI)3.0(AL)1.0(C, VA)1.0

TI3B4

Ta3B4 (D7b)

D7b

oI14

(71, Immm)

Cr3B4, Mn3B4, Nb3B4, Ti3B4, V3B4

2

(B)4.0(AL, CR, HF, MN, NB, TA, TI, V)3.0

TI3NI4

Ti3Ni4

hR42

(148, R-3)

2

(NI)4.0(TI)3.0

TI3CO5B2

Ti3Co5B2

tP20

(127, P4/mbm)

3

(TI)3.0(CO)5.0(B)2.0

TI3CU3O

Fe3W3C (E93)

E93

cF112

(227, Fd-3m)

3

(TI)3.0(CU)3.0(O)1.0

TI3N2

TiS-9R

hR6

(166, R-3m)

2

(TI)0.71(N)0.29

TI3O2

(Ti3O2)

hP5

(191, P6/mmm)

2

(TI)3.0(O)2.0

TI3O5

V3O5-ht

mS32

(15, C2/c)

2

(TI, V)3.0(O)5.0

TI4CU2O

W4Co2C

cF112

(227, Fd-3m)

3

(TI)4.0(CU)2.0(O)1.0

TI4N3

Sc2Te3

hR8

(166, R-3m)

2

(TI)0.685(N)0.315

TI4O7

Ti4O7-a

aP22

(2, P-1)

2

(TI, V)4.0(O)7.0

TI5O9

Ti5O9

aP28

(2, P-1)

2

(TI, V)5.0(O)9.0

TI6O11

Ti6O11

aP34

(2, P-1)

2

(TI, V)6.0(O)11.0

TI6SI2B

K2UF6

hP9

(189, P-62m)

3

(TI)6.0(SI)2.0(B)1.0

TI6SN5

Sn5Ti6-beta

hP22

(194, P6_3/mmc)

2

(CR, MO, NB, TI, ZR)6.0(AL, SN)5.0

TI7O13

Ti7O13

aP40

(2, P-1)

2

(TI, V)7.0(O)13.0

TI8O15

Ti8O15

aP46

(2, P-1)

2

(TI, V)8.0(O)15.0

TI9O17

Ti9O17

aP52

(2, P-1)

2

(TI)9.0(O)17.0

TIB2_C32

Hexagonal omega (C32)

C32

hP3

(191, P6/mmm)

TiB2, ZrB2, etc

2

(B)2.0(AL, CR, HF, MN, MO, NB, TA, TI, V, Y, ZR)1.0

TIB_B27

FeB (B27)

B27

oP8

(62, Pnma)

TiB, FeB, HfB, MnB etc

2

(B)1.0(CR, FE, HF, MN, MO, NB, TA, TI, V, W, Y, ZR)1.0

TIO_ALPHA

alpha-TiO

mS20

(12, C2/m)

2

(TI+2)1.0(O-2)1.0

TISI2_C54

TiSi2 (C54)

C54

oF24

(70, Fddd)

2

(MO, NB, RU, TI, ZR)1.0(AL, SI, SN)2.0

TRIDYMITE

Monoclinic (Cc) Low Tridymite (SiO2)

mS144

(9, Cc)

1

(SIO2)1.0

V2B3

oS20

(63, Cmcm)

2

(V)0.4(B)0.6

V2O5

Shcherbinaite (V2O5) (Revised)

oP14

(59, Pmmn)

2

(V+5)2.0(O-2)5.0

V2O_SS

V7O3

mS20

(12, C2/m)

Gamma (V)

2

(V)1.0(O, VA)0.5

V3C2

Sc2Te3

hR8

(166, R-3m)

2

(V)3.0(C)2.0

V3H2

Unknown Structure

2

(V)0.6(H)0.4

V3O5_LT

V3O5-lt

mP32

(13, P2/c)

3

(V+3)2.0(V+4)1.0(O-2)5.0

V3O7

mS120

(15, C2/c)

3

(V+5)2.0(V+4)1.0(O-2)7.0

V52O64

V13O16

tI116

(141, I4_1/amd)

delta-prime V-oxide

2

(V)52.0(O)64.0

V5B6

oS22

(65, Cmmm)

2

(NB, TI, V)5.0(B)6.0

V6O13

mS38

(12, C2/m)

3

(V+5)2.0(V+4)4.0(O-2)13.0

VO2_LT

VO2

mP12

(14, P2_1/c)

2

(V+4)1.0(O-2)2.0

W1O2

VO2

mP12

(14, P2_1/c)

1

(O2W1)1.0

W5SI3_D8M

W5Si3 (D8m)

D8m

tI32

(140, I4/mcm)

3

(CR, MO, NB, TI, V, W)4.0(CR, MO, NB, SI, TI, V, W)1.0(AL, SI, SN)3.0

WO2_72

Unknown Structure

1

(O2_72W1)1.0

WO2_90

Unknown Structure

1

(O2_90W1)1.0

WO2_96

Unknown Structure

1

(O2_96W1)1.0

WO3_HT

WO2.95

tP16

(113, P-42_1m)

1

(O3W1)1.0

WO3_LT

WO3

oP32

(60, Pbcn)

1

(O3W1)1.0

Y15C19_H

Unknown Structure

2

(C)19.0(Y)15.0

Y15C19_R

alpha-Y15C19

oP18

(55, Pbam)

2

(C)19.0(Y)15.0

Y1B6

CaB6 (D21)

D21

cP7

(221, Pm-3m)

2

(Y)1.0(B)6.0

Y2C3_H

Unknown Structure

3

(Y)2.0(C)2.0(C, VA)1.0

Y2C3_R

Sc3C4

tP70

(128, P4/mnc)

3

(Y)2.0(C)2.0(C, VA)1.0

Y3SI5_HT

Hexagonal omega (C32)

C32

hP3

(191, P6/mmm)

2

(Y)3.0(SI)5.0

Y3SI5_LT

Unknown Structure

2

(Y)3.0(SI)5.0

YB4

ThB4 (D1e)

D1e

tP20

(127, P4/mbm)

2

(Y)1.0(B)4.0

YB66

cF1936

(226, Fm-3c)

2

(Y)1.0(B)66.0

YC2_C11A

CaC2-I (C11a)

C11a

tI6

(139, I4/mmm)

1

(C2Y1)1.0

YC_GAMMA

Rock Salt (NaCl, B1)

B1

cF8

(225, Fm-3m)

2

(Y)1.0(C, C2, VA)1.0

YH3_EPSLON

H3Ho

hP24

(165, P-3c1)

2

(Y)1.0(H, VA)3.0

YSI2_HT

Unknown Structure

2

(Y)1.0(SI)2.0

ZR5SI4

Si4Zr5

tP36

(92, P4_12_12)

Ti5Si4, Hf5Si4, Y5Si4, Zr5Si4(alpha)

2

(HF, MO, NB, TI, Y, ZR)5.0(AL, SI)4.0

ZRO2_MONO

Baddeleyite (ZrO2, C43)

C43

mP12

(14, P2_1/c)

2

(AL+3, CR+3, HF+4, TI+4, Y+3, ZR+4)2.0(O-2, VA)4.0

ZRO2_TETR

HgI2 (C13)

C13

tP6

(137, P4_2/nmc)

2

(AL+3, CR+3, FE+2, HF+4, MN+2, MN+3, NI+2, TI+4, Y+3, ZR+4)2.0(O-2, VA)4.0

ZRSI2_C49

ZrSi2 (C49)

C49

oS12

(63, Cmcm)

2

(HF, NB, Y, ZR)1.0(SI)2.0

ZRSIO4

Zircon (ZrSiO4, S11)

S11

tI24

(141, I4_1/amd)

3

(SI+4)1.0(Y+3, ZR+4)1.0(O-2, VA)4.0

ZRTI2O6

Columbite (FeNb2O6, E51)

E51

oP36

(60, Pbcn)

3

(ZR+4)1.0(TI+4)2.0(O-2)6.0

ZRTIO4_ALPHA

Unknown Structure

3

(ZR+4)1.0(TI+4)1.0(O-2)4.0

ZRTIO4_BETA

zeta-Fe2N

oP12

(60, Pbcn)

2

(TI+4, ZR+4)2.0(O-2)4.0

GAS

Gas

Gas mixture

1

(AG, AG1AL1, AG1CU1, AG1H1, AG1O1, AG2, AL, AL1B1O2, AL1B3H12, AL1C1, AL1C2, AL1CU1, AL1H1, AL1H1O1_ALOH, AL1H1O1_HALO, AL1H1O2, AL1H2, AL1H2O2, AL1H3, AL1H3O3, AL1N1, AL1O1, AL1O2, AL2, AL2C2, AL2C6H18, AL2O1, AL2O2, AL2O3, B, B10H14, B1C1, B1C1H3O1, B1C2, B1C2H7O2, B1C3H9, B1C3H9O3, B1C6H15, B1H1, B1H1O1_BOH, B1H1O1_HBO, B1H1O2, B1H2, B1H2O1, B1H2O2, B1H3, B1H3O1, B1H3O2, B1H3O3, B1H6N1, B1N1, B1O1, B1O2, B2, B2C1, B2H4O4, B2H6, B2O1, B2O2, B2O3, B3H3O3, B3H3O6, B3H6N3, B5H9, C, C1H1, C1H1N1_HCN, C1H1N1_HNC, C1H1N1O1, C1H1O1, C1H1O2, C1H1SI1_1, C1H1SI1_2, C1H2, C1H2N4, C1H2O1, C1H2O2_CIS, C1H2O2_DIOXIRANE, C1H2O2_TRANS, C1H2SI1_1, C1H2SI1_2, C1H3, C1H3O1_CH2OH, C1H3O1_CH3O, C1H3SI1_1, C1H3SI1_2, C1H3SI1_3, C1H3SI1_4, C1H4, C1H4N2O1, C1H4O1, C1H4SI1_1, C1H4SI1_2, C1H4SI1_3, C1H5N1, C1H5SI1_1, C1H5SI1_2, C1H6SI1, C1N1, C1N1O1, C1N1O1_NCO, C1N2_CNN, C1N2_NCN, C1O1, C1O2, C1PT1, C1SI1, C1SI2, C1SI3, C1SI4, C2, C2H1, C2H10SI2, C2H1N1, C2H1SI1, C2H2, C2H2O1, C2H2SI1, C2H3, C2H3SI1_1, C2H3SI1_2, C2H4, C2H4O1_ACETALDEHYDE, C2H4O1_OXIRANE, C2H4O2_ACETICACID, C2H4O2_DIOXETANE, C2H4O3_123TRIOXOLANE, C2H4O3_124TRIOXOLANE, C2H4SI1_1, C2H4SI1_2, C2H5, C2H5SI1, C2H6, C2H6O1_1, C2H6O1_2, C2H6O1SI1, C2H6O2, C2H6SI1_1, C2H6SI1_2, C2H6SI1_3, C2H7SI1_1, C2H7SI1_2, C2H8SI1, C2H8SI1_2, C2N1_CCN, C2N1_CNC, C2N2, C2O1, C2SI1, C2SI2, C2SI3, C3, C3H1, C3H10SI1, C3H1N1, C3H4_1, C3H4_2, C3H6_1, C3H6_2, C3H6O1_1, C3H6O1_2, C3H8, C3H8SI1, C3H9SI1_1, C3H9SI1_2, C3N1, C3O2, C4, C4H1, C4H10_1, C4H10_2, C4H11SI1, C4H12SI1_1, C4H12SI1_2, C4H2_1, C4H2_2, C4H4_1, C4H4_2, C4H6_1, C4H6_2, C4H6_3, C4H6_4, C4H6_5, C4H8_1, C4H8_2, C4H8_3, C4H8_4, C4H8_5, C4H8_6, C4N1, C4N2, C4NI1O4, C5, C5FE1O5, C5H1N1, C5N1, C60, C6H6, C6H6O1, C6MO1O6, C6N1, C6N2, C9N1, CO, CO1H1, CO1H1O1, CO1H2O2, CO1O1, CO2, CR, CR1H1, CR1H1O1, CR1H1O2, CR1H1O3, CR1H2O2, CR1H2O3, CR1H2O4, CR1H3O3, CR1H3O4, CR1H4O4, CR1H4O5, CR1N1, CR1O1, CR1O2, CR1O3, CR2, CR2O1, CR2O2, CR2O3, CU, CU1H1, CU1H1O1, CU1O1, CU2, FE, FE1H1, FE1H1O1, FE1H1O2, FE1H2O2, FE1O1, FE1O2, FE2, H, H1MN1, H1MN1O1, H1MO1O1, H1MO1O2, H1MO3, H1N1, H1N1O1, H1N1O2_CIS, H1N1O2_TRANS, H1N1O3, H1N3, H1NI1, H1NI1O1, H1O1, H1O1W1, H1O2, H1O2W1, H1PT1, H1SI1, H1ZR1, H2, H2MO1O2, H2MO1O3, H2MO1O4, H2N1, H2N2_1_1N2H2, H2N2_CIS, H2N2_TRANS, H2N2O2, H2NI1O2, H2O1, H2O2, H2O2W1, H2O3SI1, H2O3W1, H2O4W1, H2SI1, H3N1, H3N1O1, H3SI1, H4N2, H4O4SI1, H4SI1, H4SN1, H6SI2, HF, HF1O1, HF1O2, MN, MN1O1, MN1O2, MO, MO1N1, MO1O1, MO1O2, MO1O3, MO2, MO2O6, MO3O9, MO4O12, MO5O15, N, N1NB1, N1O1, N1O2, N1O3, N1SI1, N1SI2, N1TI1, N1V1, N1ZR1, N2, N2O1, N2O2, N2O3, N2O4, N2O5, N3, NB, NB1O1, NB1O2, NI, NI1O1, NI2, O, O10V4, O12W4, O15W5, O1PD1, O1PT1, O1RE1, O1RU1, O1SI1, O1SN1, O1TA1, O1TI1, O1V1, O1W1, O1Y1, O1Y2, O1ZR1, O2, O2PT1, O2RE1, O2RU1, O2SI1, O2SI2, O2SN1, O2TA1, O2TI1, O2V1, O2W1, O2Y1, O2Y2, O2ZR1, O3, O3RE1, O3RU1, O3W1, O4RU1, O6RE2, O6W2, O7RE2, O8W3, O9W3, PD, PT, RE, RU, SI, SI2, SI3, SN, SN2, TA, TI, TI2, V, W, Y, ZR, ZR2)1.0