TCFE14 Models for the Included Phases

The crystal structure information for all included phases in the database is listed here. Similar information is also available when working in the Console Mode by using the DATABASE_RETRIEVAL module. You can display the information using the LIST_SYSTEM CONSTITUENTS and after the system is defined.

The DICTRA_FCC_A1 phases are always rejected by default. It can be restored in the TDB Module (in Console Mode) if it is necessary for your system.

Name Prototype Strukturbericht Pearson Symbol Space Group Info Sublattices Formula Unit
GAS Gas         1 (AL, AL1B1O2, AL1B3H12, AL1C1, AL1C2, AL1CU1, AL1CU1S1, AL1CU1S2, AL1H1, AL1H1O1_ALOH, AL1H1O1_HALO, AL1H1O2, AL1H2, AL1H2O2, AL1H3, AL1H3O3, AL1N1, AL1O1, AL1O2, AL1P1, AL1P2, AL1S1, AL1S2, AL2, AL2C2, AL2C6H18, AL2O1, AL2O2, AL2O3, AL2S1, AL2S2, AR, B, B10H14, B1C1, B1C1H3O1, B1C2, B1C2H7O2, B1C3H9, B1C3H9O3, B1C6H15, B1H1, B1H1O1_BOH, B1H1O1_HBO, B1H1O2, B1H1S1, B1H2, B1H2O1, B1H2O2, B1H3, B1H3O1, B1H3O2, B1H3O3, B1H6N1, B1N1, B1O1, B1O2, B1S1, B1S2, B2, B2C1, B2H4O4, B2H6, B2O1, B2O2, B2O3, B2S1, B2S2, B2S3, B3H3O3, B3H3O6, B3H6N3, B4S6, B5H9, C, C1H1, C1H1N1_HCN, C1H1N1_HNC, C1H1N1O1, C1H1N1S1, C1H1O1, C1H1O2, C1H1P1, C1H2, C1H2N4, C1H2O1, C1H2O2_CIS, C1H2O2_DIOXIRANE, C1H2O2_TRANS, C1H3, C1H3O1_CH2OH, C1H3O1_CH3O, C1H3P1, C1H4, C1H4N2O1, C1H4O1, C1H4S1, C1H5N1, C1H5O1P1, C1H5O3P1, C1H5P1, C1H5P1S1, C1H6N1P1_N, C1H6N1P1_P, C1H6P2, C1N1, C1N1O1, C1N1O1_NCO, C1N2_CNN, C1N2_NCN, C1O1, C1O1S1, C1O2, C1P1, C1P1SI1, C1P1SI2, C1P2, C1S1, C1S2, C1SI1, C1SI2, C1SI3, C1SI4, C2, C2H1, C2H1N1, C2H2, C2H2O1, C2H3, C2H4, C2H4O1_ACETALDEHYDE, C2H4O1_OXIRANE, C2H4O2_ACETICACID, C2H4O2_DIOXETANE, C2H4O3_123TRIOXOLANE, C2H4O3_124TRIOXOLANE, C2H5, C2H6, C2H6O1_1, C2H6O1_2, C2H6O1SI1, C2H6O2, C2H7O1P1, C2H7O3P1, C2H7P1_1, C2H7P1_2, C2H7P1S1, C2H8N1P1_N, C2H8N1P1_P, C2H8SI1, C2N1_CCN, C2N1_CNC, C2N2, C2O1, C2P1, C2P2, C2SI1, C2SI2, C2SI3, C3, C3H1, C3H1N1, C3H4_1, C3H4_2, C3H6_1, C3H6_2, C3H6O1_1, C3H6O1_2, C3H8, C3N1, C3O2, C4, C4H1, C4H10_1, C4H10_2, C4H12SI1, 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, CA, CA1H1, CA1H1O1, CA1H2O2, CA1O1, CA1S1, CA2, CE, CE1O1, CE1S1, CO, CO1H1, CO1H1O1, CO1H2O2, CO1O1, CO1S1, CO2, CR, CR1H1, CR1H1O1, CR1H1O2, CR1H1O3, CR1H2O2, CR1H2O3, CR1H2O4, CR1H3O3, CR1H3O4, CR1H4O4, CR1H4O5, CR1N1, CR1O1, CR1O2, CR1O3, CR1S1, CR1S2, CR2, CR2O1, CR2O2, CR2O3, CU, CU1H1, CU1H1O1, CU1O1, CU1S1, CU2, CU2S1, FE, FE1H1, FE1H1O1, FE1H1O2, FE1H2O2, FE1O1, FE1O2, FE1S1, FE2, H, H1MG1, H1MG1O1, H1MN1, H1MN1O1, H1MO1O1, H1MO1O2, H1MO3, H1N1, H1N1O1, H1N1O2_CIS, H1N1O2_TRANS, H1N1O3, H1N3, H1NI1, H1NI1O1, H1O1, H1O1P1, H1O1S1_HSO, H1O1S1_SOH, H1O1W1, H1O1ZN1, H1O2, H1O2W1, H1P1, H1S1, H1SI1, H1ZN1, H1ZR1, H2, H2MG1O2, H2MO1O2, H2MO1O3, H2MO1O4, H2N1, H2N2_1_1N2H2, H2N2_CIS, H2N2_TRANS, H2N2O2, H2NI1O2, H2O1, H2O1S1_H2SO, H2O1S1_HSOH, H2O2, H2O2W1, H2O2ZN1, H2O3SI1, H2O3W1, H2O4S1, H2O4W1, H2P1, H2S1, H2S2, H2SI1, H3N1, H3N1O1, H3P1, H3SI1, H4N2, H4O4SI1, H4SI1, H4SN1, H6SI2, MG, MG1N1, MG1O1, MG1S1, MG2, MN, MN1O1, MN1O2, MN1S1, MO, MO1N1, MO1O1, MO1O2, MO1O3, MO1S1, MO1S2, MO2, MO2O6, MO3O9, MO4O12, MO5O15, N, N1NB1, N1O1, N1O2, N1O3, N1P1, N1S1, N1SI1, N1SI2, N1TI1, N1V1, N1ZR1, N2, N2O1, N2O2, N2O3, N2O4, N2O5, N3, NB, NB1O1, NB1O2, NB1S1, NI, NI1O1, NI1S1, NI2, O, O10P4, O10V4, O12W4, O15W5, O1P1, O1RU1, O1S1, O1S2, O1SI1, O1SN1, O1TA1, O1TI1, O1V1, O1W1, O1Y1, O1Y2, O1ZN1, O1ZR1, O2, O2P1, O2RU1, O2S1, O2SI1, O2SI2, O2SN1, O2TA1, O2TI1, O2V1, O2W1, O2Y1, O2Y2, O2ZR1, O3, O3P2, O3RU1, O3S1, O3W1, O4P2, O4RU1, O5P2, O6P3, O6P4, O6W2, O7P4, O8P4, O8W3, O9P4, O9W3, P, P1S1, P1SI1, P1SI2, P2, P2SI2, P3, P4, P4S3, RU, S, S1SI1, S1SN1, S1TA1, S1TI1, S1V1, S1W1, S1Y1, S1ZN1, S1ZR1, S2, S2SI1, S2SN1, S2SN2, S2TI1, S2W1, S2ZR1, S3, S4, S5, S6, S7, S8, SI, SI2, SI3, SN, SN2, TA, TI, TI2, V, W, Y, ZN, ZR, ZR2)1
LIQUID Liquid         1 (AL, AL2/3S, ALN, ALO3/2, B, B1N1, C, CA, CA2SN, CAC2, CAS, CE, CEO2, CEO3/2, CES, CO, COS, CR, CRO3/2, CRS, CU, CU2O, CU2S, CUO, FE, FEO, FEO3/2, FES, H, MG, MG2SN1, MGS, MN, MNO, MNO3/2, MNS, MO, MO1/2S, N, NB, NBO, NBO2, NBS, NI, NIO, NIS, P, RU, S, S1ZR1/2, SI, SI1/2S, SIO2, SN, SNO, SNO2, SNS, SZN, TA, TI, TIO, TIO2, TIO3/2, TIS, V, VS, W, Y, Y2/3O, ZN, ZR, ZR1/2O)1
BCC_A2 Body-Centered Cubic (W, A2, bcc) A2 cI2 (229, Im-3m)   2 (AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)1(B, C, H, N, O, VA)3
A2_BCC Body-Centered Cubic (W, A2, bcc) A2 cI2 (229, Im-3m)   2 (AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)1(B, C, H, N, O, VA)3
BCC_B2 CsCl (B2) B2 cP2 (221, Pm-3m)   3 (AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)0.5(AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)0.5(B, C, H, N, O, VA)3
FCC_A1 Face-Centered Cubic (Cu, A1, fcc) A1 cF4 (225, Fm-3m)   2 (AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)1(B, C, H, N, O, VA)1
A1_FCC Face-Centered Cubic (Cu, A1, fcc) A1 cF4 (225, Fm-3m)   2 (AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)1(B, C, H, N, O, VA)1
DICTRA_FCC_A1 Face-Centered Cubic (Cu, A1, fcc) A1 cF4 (225, Fm-3m)   2 (AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)1(B, C, H, N, O, VA)1
FCC_L12 Bogdanovite (Cu3Au, L12) L12 cP4 (221, Pm-3m)   3 (AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)0.75(AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)0.25(B, C, H, N, O, VA)1
HCP_A3 Hexagonal Close Packed (Mg, A3, hcp) A3 hP2 (194, P6_3/mmc)   2 (AL, CA, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, S, SI, SN, TA, TI, V, W, Y, ZN, ZR)1(B, C, H, N, O, VA)0.5
BCT_A5 beta-Sn (A5) A5 tI4 (141, I4_1/amd)   1 (AL, CA, CU, S, SN, TI, ZN)1
CBCC_A12 alpha-Mn (A12) A12 cI58 (217, I-43m)   2 (AL, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, SI, SN, TA, TI, V, ZN, ZR)1(B, C, N, VA)1
CUB_A13 beta-Mn (A13) A13 cP20 (213, P4_132)   2 (AL, CE, CO, CR, CU, FE, MG, MN, MO, NB, NI, P, RU, SI, SN, TA, TI, V, Y, ZN, ZR)1(B, C, N, VA)1
DIAMOND_A4 Diamond (A4) A4 cF8 (227, Fd-3m)   1 (AL, B, C, MN, O, P, SI, SN, ZN)1
BETA_RHOMBO_B beta-B (R-105)   hR105 (166, R-3m)   2 (B)93(B, C, SI)12
ORTHORHOMBIC_S alpha-S (A16) A16 oF128 (70, Fddd)   1 (S)1
RED_P Unknown Structure         1 (P)1
WHITE_P Unknown Structure         1 (P)1
GRAPHITE_A9 Hexagonal Graphite (A9) A9 hP4 (194, P6_3/mmc)   1 (B, C)1
CEMENTITE_D011 Cementite (Fe3C, D011) D011 oP16 (62, Pnma)   2 (AL, CO, CR, FE, MN, MO, NB, NI, SI, V, W)3(B, C, N)1
M23C6_D84 Cr23C6 (D84) D84 cF116 (225, Fm-3m)   3 (CO, CR, FE, MN, NI, V)20(CO, CR, FE, MN, MO, NI, V, W)3(B, C)6
M7C3_D101 C3Cr7 (D101) D101 oP40 (62, Pnma)   2 (AL, CO, CR, FE, MN, MO, NB, NI, SI, TI, V, W)7(B, C)3
M6C_E93 Fe3W3C (E93) E93 cF112 (227, Fd-3m)   4 (CO, FE, NI)2(MO, NB, W)2(CO, CR, FE, MO, NB, NI, SI, V, W)2(C)1
M5C2 Mn5C2 (Fe5C2 Hagg carbide)   mS28 (15, C2/c)   2 (FE, MN, NB, V)5(C, N)2
M3C2_D510 Tongbaite (Cr3C2, D510) D510 oP20 (62, Pnma)   2 (CO, CR, MO, TI, V, W)3(C)2
MC_ETA CMo   hP12 (194, P6_3/mmc)   2 (MO, TI, V, W)1(C, VA)1
MC_SHP Tungsten Carbide (Bh) Bh hP2 (187, P-6m2)   2 (MO, W)1(C, N)1
KSI_CARBIDE Mo6Fe11C5   mS44 (12, C2/m)   2 (CR, FE, MO, W)3(C)1
Z_PHASE CrNbN   tP6 (129, P4/nmm)   3 (CR, FE)1(MO, NB, V)1(N, VA)1
FE4N_LP1 gama-Fe4N (L'10) L'10 cP5 (221, Pm-3m)   2 (CO, CR, FE, MN, NI)4(C, N, VA)1
PI_A13 beta-Mn (A13) A13 cP20 (213, P4_132)   3 (CR)12.8(FE, NI, SI)7.2(N)4
SIGMA_D8B sigma-CrFe (D8b) D8b tP30 (136, P4_2/mnm)   3 (AL, CO, CR, FE, MN, NI, RU, TA, V)10(CR, MO, NB, TA, TI, V, W)4(AL, CO, CR, FE, MN, MO, NB, NI, RU, SI, TA, TI, V, W)16
MU_D85 Fe7W6 (D85) mu-phase D85 hR13 (166, R-3m)   3 (AL, CO, CR, FE, MN, NB, NI, TA)7(MO, NB, TA, TI, V, W)2(CO, CR, FE, MO, NB, NI, TA, TI, W)4
P_PHASE Cr9Mo21Ni20   oP56 (62, Pnma)   3 (CR, FE, NI)24(CR, FE, MO, NI)20(MO)12
R_PHASE R-(Co,Cr,Mo)   hR53 (148, R-3)   3 (CO, CR, FE, MN, NI)27(MO, V, W)14(CO, CR, FE, MN, MO, NI, W)12
CHI_A12 alpha-Mn (A12) A12 cI58 (217, I-43m)   3 (CR, FE, NI)24(CR, MO, TI, W, ZR)10(CR, FE, MO, NI, W)24
C14_LAVES MgZn2 Hexagonal Laves (C14) C14 hP12 (194, P6_3/mmc)   2 (AL, CO, CR, CU, FE, MG, MN, MO, NB, NI, SI, TA, TI, V, W, Y, ZN, ZR)2(AL, CO, CR, CU, FE, MG, MN, MO, NB, NI, SI, TA, TI, V, W, Y, ZN, ZR)1
C15_LAVES Cu2Mg Cubic Laves (C15) C15 cF24 (227, Fd-3m)   2 (AL, CA, CE, CO, CR, CU, FE, MG, NB, NI, SI, SN, Y, ZN, ZR)2(AL, CA, CE, CO, CR, CU, FE, MG, NB, NI, SI, SN, Y, ZN, ZR)1
C36_LAVES MgNi2 Hexagonal Laves (C36) C36 hP24 (194, P6_3/mmc)   2 (FE, MG, NI, ZN)2(MG, NB, NI)1
M3SI_D03 BiF3 (D03) D03 cF16 (225, Fm-3m)   2 (FE, MN)3(SI)1
MN9SI2 Mn9Si2   oI186 (71, Immm)   2 (MN)0.81818(SI)0.18182
MN11SI19 Mn11Si19   tP120 (118, P-4n2)   2 (MN)0.367(SI)0.633
MN6SI Fe7W6 (D85) mu-phase D85 hR13 (166, R-3m)   2 (MN)0.85714(SI)0.14286
G_PHASE Th6Mn23 (D8a) D8a cF116 (225, Fm-3m)   3 (AL, CO, CU, FE, NI, TI)16(MN, NB, TI, Y, ZR)6(CO, CU, FE, NI, SI)7
ETA_M5SIN Fe3W3C (E93) E93 cF112 (227, Fd-3m)   4 (CR, MO)3(FE, NI)2(SI)1(N)1
CR3SI_A15 Cr3Si (A15) A15 cP8 (223, Pm-3n)   2 (CO, CR, FE, MO, NB, SI, V)3(AL, CO, CR, NB, SI, V)1
FESI2_H FeSi2-h   tP3 (123, P4/mmm)   2 (FE)0.3(MG, SI)0.7
FESI2_L FeSi2-l   oS48 (64, Cmce)   2 (FE)0.333333(SI)0.666667
MSI_B20 FeSi (B20) B20 cP8 (198, P2_13)   2 (CO, CR, FE, MN, NI, RU)0.5(AL, MG, SI)0.5
M5SI3_D88 Mavlyanovite (Mn5Si3, D88) D88 hP16 (193, P6_3/mcm)   3 (CR, FE, MN, NI, TI, Y)5(SI)3(C, VA)1
MG2NI_CA Mg2Ni (Ca) Ca hP18 (180, P6_222)   2 (MG)2(NI)1
MG2SI_C1 Fluorite (CaF2, C1) C1 cF12 (225, Fm-3m)   2 (MG)2(SI, SN)1
NI3NB_D0A beta-TiCu3 (D0a) D0a oP8 (59, Pmmn)   2 (FE, NB, NI)3(FE, MO, NB, NI, TI)1
NITI2 NiTi2   cF96 (227, Fd-3m)   2 (FE, NI)0.3333(TI)0.6667
NI3TI_D024 Ni3Ti (D024) D024 hP16 (194, P6_3/mmc)   2 (FE, NI, TI)3(MO, NB, NI, TI)1
NIY_B27 FeB (B27) B27 oP8 (62, Pnma)   2 (NI)1(Y)1
FE17Y2 Fe17Lu2   hP80 (194, P6_3/mmc)   2 (CO, FE, NI, ZN)17(Y)2
NI2Y1 Ni2Tm   cF192 (216, F-43m)   2 (NI)2(Y)1
NI2Y3 Ni2Y3   tP80 (92, P4_12_12)   2 (NI)2(Y)3
NI3Y Ni3Pu   hR12 (166, R-3m)   2 (CO, FE, NI)3(Y)1
NI4Y Unknown Structure   hR*     2 (NI)4(Y)1
M7Y2 Co7Gd2   hR18 (166, R-3m)   2 (CO, NI)7(CA, Y)2
NI5Y_D2D CaCu5 (D2d) D2d hP6 (191, P6/mmm)   2 (NI)5(Y)1
ALY_B33 CrB (B33) B33 oS8 (63, Cmcm)   2 (AL)1(Y)1
AL2Y3 Zr3Al2   tP20 (136, P4_2/mnm)   2 (AL, ZN)2(Y, ZR)3
ALY2_C37 Co2Si (C37) C37 oP12 (62, Pnma)   2 (AL)1(Y)2
AL3Y_HT BaPb3   hR12 (166, R-3m)   2 (AL)0.75(Y)0.25
CO5Y_D2D CaCu5 (D2d) D2d hP6 (191, P6/mmm)   3 (CO2, Y)1(CO)4(CO, VA)1
CO3Y2 Unknown Structure   cP*     2 (CO)3(Y)2
CO7Y6 Unknown Structure         2 (CO)7(Y)6
COY_B33 CrB (B33) B33 oS8 (63, Cmcm)   2 (CO)1(Y)1
CO3Y4 Co3Ho4   hP22 (176, P6_3/m)   2 (CO)3(Y)4
CO5Y8 Co5Y8   mP52 (14, P2_1/c)   2 (CO)5(Y)8
SI2Y_C32 Hexagonal omega (C32) C32 hP3 (191, P6/mmm)   2 (Y)1(SI)2
SI2Y_CC alpha-ThSi2 (Cc) Cc tI12 (141, I4_1/amd)   2 (CE, Y)1(SI)2
SI5Y3_CC alpha-ThSi2 (Cc) Cc tI12 (141, I4_1/amd)   2 (Y)3(SI)5
SI5Y3_C32 Hexagonal omega (C32) C32 hP3 (191, P6/mmm)   2 (Y)3(SI)5
SI4Y5 Gd5Si4   oP36 (62, Pnma)   2 (Y)5(SI, SN)4
SIY_B33 CrB (B33) B33 oS8 (63, Cmcm)   2 (Y)1(SI)1
CU2Y_H Unknown Structure   hP*     2 (CU)2(Y)1
CU6Y Cu7Tb   hP8 (191, P6/mmm)   2 (CU2, Y)1(CU)5
CU4Y Cu5Y1.25   mP16 (11, P2_1/m)   2 (CU)4(Y)1
CU7Y2 Ag51Gd14   hP68 (175, P6/m)   2 (CU)7(Y)2
AL3NB_D022 Al3Ti (D022) D022 tI8 (139, I4/mmm)   2 (AL)3(NB)1
CO3MO_D019 Ni3Sn (D019) D019 hP8 (194, P6_3/mmc)   2 (CO)3(MO)1
CO3V Al3Pu   hP24 (194, P6_3/mmc)   2 (CO, V)3(CO, V)1
MNTA Unknown Structure         2 (MN)1(TA)1
MOSI2_C11B MoSi2 (C11b) C11b tI6 (139, I4/mmm)   2 (MO)1(SI)2
MO5SI3_D8M W5Si3 (D8m) D8m tI32 (140, I4/mcm)   2 (MO)5(SI)3
GAMMA2_ALFEZN Unknown Structure         2 (AL, FE, ZN)0.255(ZN)0.745
FE2SITI_L21 Heusler (L21) L21 cF16 (225, Fm-3m)   3 (FE)0.5(AL, FE, NB, SI, SN, TI)0.25(AL, FE, NB, SI, SN, TI)0.25
FESITI TiFeSi   oI36 (46, Ima2)   3 (FE)1(SI)1(TI)1
FESI2TI CrSi2Zr   oP48 (55, Pbam)   3 (FE)0.25(SI)0.5(TI)0.25
FE4SI3TI Pd40Sn31Y13   hP168 (191, P6/mmm)   3 (FE)0.5(SI)0.375(TI)0.125
AL8MN5_D810 Cr5Al8 (D810) D810 hR26 (160, R3m)   3 (AL)12(MN)5(AL, FE, MN)9
NB5SI3_D8L Cr5B3 (D8l) D8l tI32 (140, I4/mcm)   2 (CR, NB)5(SI)3
NB5SI3_D8M W5Si3 (D8m) D8m tI32 (140, I4/mcm)   3 (NB)4(CR, NB, SI)1(SI)3
MSI2_C40 CrSi2 (C40) C40 hP9 (180, P6_222)   2 (CR, NB)1(SI)2
CRNBSI ZrNiAl   hP9 (189, P-62m)   3 (CR)1(NB)1(SI)1
M11SI8 Cr11Ge8   oP76 (62, Pnma)   2 (CR, NB)11(SI)8
M6SI5 Si5V6   oI44 (72, Ibam)   2 (CR, NB)6(SI)5
FENBSI2 CrSi2Zr   oP48 (55, Pbam)   3 (FE)1(NB)1(SI)2
FE4NB4SI7 Co4Ge7Zr4   tI60 (139, I4/mmm)   3 (FE)4(NB, ZR)4(SI)7
FENBSI_C37 MnCuP   oP12 (62, Pnma)   3 (FE)1(NB, ZR)1(SI)1
FE3NB4SI5 Fe3Nb4Si5   oP72 (31, Pmn2_1)   3 (FE)3(NB)4(SI)5
FENB2SI2 FeNb2Si2   tP198 (132, P4_2/mcm)   3 (FE)1(NB)2(SI)2
KAPPA_E21 Cubic Perovskite (CaTiO3, E21) E21 cP5 (221, Pm-3m)   3 (AL)1(FE, MN)3(C, VA)1
AL4C3_D71 Al4C3 (D71) D71 hR7 (166, R-3m)   2 (AL, SI)4(C)3
B4C_D1G B13C2 B4C (D1g) D1g hR15 (166, R-3m)   2 (B11C, B12)1(B2, C2B, CB2)1
M12C Fe6W6C   cF104 (227, Fd-3m)   3 (CO)6(W)6(C)1
FE8SI2C Mn8Si2C   aP* (1, P1)   3 (FE, MN)8(SI)2(C)1
MGC2 MgC2   tP6 (136, P4_2/mnm)   2 (MG)1(C)2
SIC_B3 Zincblende (ZnS, B3) B3 cF8 (216, F-43m)   2 (SI)1(C)1
MN5SIC Mn5SiC   oS56 (36, Cmc2_1)   3 (MN)0.714(SI)0.143(C)0.143
Y15C19_ALPHA alpha-Y15C19   oP18 (55, Pbam)   2 (C)19(Y)15
Y15C19_BETA Unknown Structure         2 (C)19(Y)15
Y2C3_ALPHA Sc3C4   tP70 (128, P4/mnc)   3 (Y)2(C)2(C, VA)1
Y2C3_BETA Unknown Structure         3 (Y)2(C)2(C, VA)1
YC_B1 Rock Salt (NaCl, B1) B1 cF8 (225, Fm-3m)   2 (Y)1(C, C2, VA)1
MY3_D011 Cementite (Fe3C, D011) D011 oP16 (62, Pnma)   2 (CO, NI)1(Y)3
K_PHASE Cubic Perovskite (CaTiO3, E21) E21 cP5 (221, Pm-3m)   3 (C, CO, ZN)51(ZN)32(C)17
CA3ZN_E1A Re3B   oS16 (63, Cmcm)   2 (CA)3(ZN)1
CA5ZN3_D8L Cr5B3 (D8l) D8l tI32 (140, I4/mcm)   2 (CA)5(SN, ZN)3
CAZN_B33 CrB (B33) B33 oS8 (63, Cmcm)   2 (SN, ZN)1(CA)1
CAZN2 KHg2   oI12 (74, Imma)   2 (CU, ZN)2(CA, CE, Y)1
CAZN3 CaZn3   hP32 (194, P6_3/mmc)   2 (CA)1(ZN)3
CAZN11 BaCd11   tI48 (141, I4_1/amd)   2 (CA, CE)1(ZN)11
CAZN13_D23 NaZn13 (D23) D23 cF112 (226, Fm-3c)   2 (CA)1(ZN)13
COZN7 CoZn7   hP60 (171, P6_2)   2 (CO)1(ZN)7
CO2ZN15 Co2Zn15   mS28 (12, C2/m)   2 (CO)2(ZN)15
COZN_A13 beta-Mn (A13) A13 cP20 (213, P4_132)   1 (CO, ZN)1
CRZN17 Unknown Structure   hP*     2 (AL, CR)1(FE, ZN)17
FE3ZN7_D82 gamma-brass (Cu5Zn8, D82) D82 cI52 (217, I-43m)   4 (CO, CU, FE, MN, NI, ZN)0.154(CU, FE, MN, ZN)0.154(AL, CO, CU, FE, MN, NI, SI, ZN)0.231(ZN)0.461
FEZN4 Fe11Zn40   cF408 (216, F-43m)   3 (FE)0.137(AL, FE, NI, SI, SN, ZN)0.118(MN, ZN)0.745
FEZN10 FeZn10   hP632 (194, P6_3/mmc)   4 (CR, FE)0.058(AL, FE, MN, NI, SI, SN, ZN)0.18(ZN)0.525(ZN)0.237
FEZN13 CoZn13   mS28 (12, C2/m)   3 (CO, CR, FE, MN, NI, VA)0.072(AL, SI, VA, ZN)0.072(AL, ZN)0.856
FENIZN_T Zn89(Fe0.5Ni0.5)13.8   cF432 (216, F-43m)   2 (FE, NI, ZN)1(ZN)5
CUZN_EPSILON Hexagonal Close Packed (Mg, A3, hcp) A3 hP2 (194, P6_3/mmc)   2 (CU, MN, ZN)1(VA)0.5
MG2ZN3 Mg4Zn7   mS110 (12, C2/m)   2 (MG)2(AL, ZN)3
MG12ZN13 Zr21Re25   hR92 (167, R-3c)   2 (MG)12(AL, ZN)13
MG51ZN20 Mg51Zn20   oI158 (71, Immm)   2 (MG)51(ZN)20
MG2ZN11_D8C Mg2Zn11 (D8c) D8c cP39 (200, Pm-3)   2 (MG)2(AL, SI, ZN)11
MNZN9 Unknown Structure   h**     2 (MN)0.1(ZN)0.9
MOZN7 Ca7Ge   cF32 (225, Fm-3m)   2 (MO)1(ZN)7
MOZN22 Zn93(Zn0.43Mo0.57)Mo4   cF420 (216, F-43m)   2 (MO)1(ZN)22
NIZN8 Ni3Zn22   mS50 (12, C2/m)   2 (FE, NI)1(ZN)8
NIZN_L2A delta-CuTi (L2a) L2a tP2 (123, P4/mmm)   2 (NI, ZN)1(NI, ZN)1
ZN3P2 Zn3P2 (D59) D59 tP40 (137, P4_2/nmc)   2 (ZN)3(P)2
ZNP2 ZnAs2   mP24 (14, P2_1/c)   2 (ZN)1(P)2
ZNS_B3 Zincblende (ZnS, B3) B3 cF8 (216, F-43m)   2 (FE, ZN)1(S)1
ZNS_B4 Wurtzite (ZnS, B4) B4 hP4 (186, P6_3mc)   2 (FE, ZN)1(S)1
TI2ZN CuZr2   tI6 (139, I4/mmm)   2 (TI, ZR)2(ZN)1
TIZN3_L12 Bogdanovite (Cu3Au, L12) L12 cP4 (221, Pm-3m)   2 (NB, TI, V)1(ZN)3
TIZN5 Unknown Structure         2 (TI)1(ZN)5
TIZN10 Ti3Zn22   tP100 (135, P4_2/mbc)   2 (TI)1(ZN)10
TIZN15 TiZn16   oS68 (63, Cmcm)   2 (NB, TI)1(ZN)15
V4ZN5 V4Zn5   tI18 (139, I4/mmm)   2 (V)4(ZN)5
A_YZN2 Unknown Structure         2 (Y)0.3333(ZN)0.6667
B_YZN2 Unknown Structure         2 (Y)0.3333(ZN)0.6667
YZN3 Zn3Y   oP16 (62, Pnma)   2 (Y)0.25(ZN)0.75
Y3ZN11 Al11La3   oI28 (71, Immm)   2 (CE, Y)0.2143(ZN)0.7857
Y13ZN58 Y13Zn58   hP146 (194, P6_3/mmc)   2 (Y)0.1831(ZN)0.8169
YZN5 ErZn5   hP36 (194, P6_3/mmc)   2 (Y)0.1667(ZN)0.8333
YZN12_D2B Mn12Th (D2b) D2b tI26 (139, I4/mmm)   2 (Y)0.0769(ZN)0.9231
YZN_B2 CsCl (B2) B2 cP2 (221, Pm-3m)   2 (CE, TI, Y, ZR)0.5(ZN)0.5
ZN22ZR Zn22Zr   cF184 (227, Fd-3m)   2 (ZN)0.9565(ZR)0.0435
ZN39ZR5 Zn39Zr5   mS88 (12, C2/m)   2 (ZN)0.8864(ZR)0.1136
ZN3ZR_D023 Al3Zr (D023) D023 tI16 (139, I4/mmm)   2 (ZN)0.75(ZR)0.25
ZN3ZR_HT Unknown Structure   c**     2 (ZN)0.75(ZR)0.25
ALMGZN_T2 Mg46Zn37Al17   cP640 (205, Pa-3)   3 (AL)0.15(MG)0.43(ZN)0.42
ALMGZN_Q Quasicrystal         3 (AL)0.15(MG)0.44(ZN)0.41
ALMG_BETA Al45Mg28   cF1832 (227, Fd-3m)   2 (AL, ZN)140(MG)89
ALMG_EPS Al30Mg23   hR53 (148, R-3)   2 (AL, ZN)30(MG)23
AL12MG17_A12 alpha-Mn (A12) A12 cI58 (217, I-43m)   3 (MG)10(AL, MG, ZN)24(AL, MG, ZN)24
ALMGZN_PHI Mg21(Al,Zn)17   oP152 (57, Pbcm)   2 (MG)21(AL, ZN)17
ALMGZN_T1 Bergman [Mg32(Al,Zn)49, D8e] D8e cI162 (204, Im-3)   4 (MG)26(AL, MG)6(AL, MG, ZN)48(AL)1
AL2FE Al2Fe   aP18 (1, P1)   3 (AL)2(FE, MN)1(VA, ZN)0.035
AL5FE4 gamma-brass (Cu5Zn8, D82) D82 cI52 (217, I-43m)   1 (AL, FE)1
AL5FE2 Al2.8Fe   oS24 (63, Cmcm)   3 (AL)5(FE, MN)2(VA, ZN)3
AL13FE4 Al13Fe4   mS102 (12, C2/m)   3 (AL)0.6275(FE, MN, ZN)0.235(AL, VA, ZN)0.1375
AL7CR Al45V7   mS104 (12, C2/m)   3 (AL)6(CR)1(AL, ZN)1
AL2CR3 MoSi2 (C11b) C11b tI6 (139, I4/mmm)   3 (AL)0.4(CR)0.5(CR, ZN)0.1
ALCRZN_TAU4 Unknown Structure     (166, R-3m)   3 (AL, ZN)0.48(CR)0.1207(ZN)0.3993
ALTI3_D019 Ni3Sn (D019) D019 hP8 (194, P6_3/mmc) Ti3Al 3 (AL, TI)3(AL, TI)1(VA)2
ALTI_L10 CuAu (L10) L10 tP2 (123, P4/mmm) TiAl 3 (AL, TI)1(AL, TI)1(VA)2
AL3TI_D022 Al3Ti (D022) D022 tI8 (139, I4/mmm) also Al3V 2 (AL, TI)3(AL, TI)1
AL5TI2 Al5Ti2   tP28 (123, P4/mmm)   2 (AL, TI)5(AL, TI)2
ALN_B4 Wurtzite (ZnS, B4) B4 hP4 (186, P6_3mc)   2 (AL)1(N)1
BN_BK BN (Bk) Bk hP4 (194, P6_3/mmc)   2 (B)1(N)1
BN_B3 Zincblende (ZnS, B3) B3 cF8 (216, F-43m)   2 (B)1(N)1
SI3N4 Nierite (alpha-Si3N4)   hP28 (159, P31c)   2 (SI)3(N)4
TI2N_C4 Rutile (TiO2, C4) C4 tP6 (136, P4_2/mnm)   2 (TI)2(C, N)1
MN3N2 Mn3N2   tI10 (139, I4/mmm)   2 (MN)3(N)2
MN6N5 CoO   tI4 (139, I4/mmm)   2 (MN)6(N)5
TAN_EPS TaN-eps   hP6 (189, P-62m)   2 (TA)1(N)1
MB_B27 FeB (B27) B27 oP8 (62, Pnma)   2 (B)1(CO, CR, FE, MN, MO, NI, TI, V, ZR)1
MB_B33 CrB (B33) B33 oS8 (63, Cmcm)   2 (CR, FE, MN, MO, NB, NI, TA, TI, V)1(B)1
MB_BG MoB (Bg) Bg tI16 (141, I4_1/amd)   2 (CR, FE, MO)0.5(B)0.5
M2B_C16 Khatyrkite (Al2Cu, C16) C16 tI12 (140, I4/mcm)   2 (CO, CR, FE, MN, MO, NI, V, W)2(B)1
M2B_CB Mg2Cu (Cb) Cb oF48 (70, Fddd)   2 (CR, FE, MN, MO, NI)0.667(B)0.333
M3B2_D5A Si2U3 (D5a) D5a tP10 (127, P4/mbm)   3 (CR, FE, MO, NI, W)0.4(CR, FE, NI)0.2(B)0.4
NB3B2_D5A Si2U3 (D5a) D5a tP10 (127, P4/mbm)   2 (FE, NB, V)0.6(B)0.4
MB2_C32 Hexagonal omega (C32) C32 hP3 (191, P6/mmm)   2 (B)2(AL, CR, MG, TI, Y, ZR)1
MOB2_C32 Hexagonal omega (C32) C32 hP3 (191, P6/mmm)   2 (MO)0.38(B)0.62
B3SI_D1G B13C2 B4C (D1g) D1g hR15 (166, R-3m)   3 (B)6(SI)2(B, SI)6
M2B3 V2B3   oS20 (63, Cmcm)   2 (NB, V)0.4(B)0.6
CR5B3_D8L Cr5B3 (D8l) D8l tI32 (140, I4/mcm)   2 (CR, MO)0.625(B)0.375
YB4_D1E ThB4 (D1e) D1e tP20 (127, P4/mbm)   2 (CE, Y)1(B)4
M3B4_D7B Ta3B4 (D7b) D7b oI14 (71, Immm)   2 (CR, FE, NB, V)0.429(B)0.571
MO2B5_D8I Mo2B5 (D8i) D8i hR7 (166, R-3m)   2 (MO)0.32(B)0.68
M1B6_D21 CaB6 (D21) D21 cP7 (221, Pm-3m)   2 (CA, CE, Y)1(B)6
M5B6 V5B6   oS22 (65, Cmmm)   2 (NB, V)0.455(B)0.545
YB12_D2F UB12 (D2f) D2f cF52 (225, Fm-3m)   2 (B)12(Y)1
YB66 YB66   cF1936 (226, Fm-3c)   2 (Y)1(B)66
FE1NB1B1_C22 Revised Fe2P (C22) C22(II) hP9 (189, P-62m)   3 (FE)0.333(NB)0.333(B)0.333
FE3NB3B4 Unknown Structure         3 (FE)0.3(NB)0.3(B)0.4
FEWB_C37 MnCuP   oP12 (62, Pnma)   3 (FE)1(W)1(B)1
FE5SIB2 Mo5SiB2   tI32 (140, I4/mcm)   3 (FE)5(SI)1(B)2
FE10SI2B3 Unknown Structure         3 (FE)2(SI)0.4(B)0.6
FE5SI2B Nb5Sn2Si   tI32 (140, I4/mcm)   3 (FE)4.7(SI)2(B)1
MNP_B31 MnP (B31) B31 oP8 (62, Pnma)   2 (CO, CR, FE, MN, NI, W)1(P, SI)1
CU3P_D021 Cu3P (D021) D021 hP24 (165, P-3c1)   2 (CU, FE)3(P)1
M2P_C22 Revised Fe2P (C22) C22(II) hP9 (189, P-62m)   2 (AL, CO, CR, FE, MN, MO, NB, NI, TI, V, W)2(P, SI)1
M3P_D0E Ni3P (D0e) D0e tI32 (82, I-4)   2 (AL, CO, CR, CU, FE, MN, MO, NI, TI)3(B, P)1
MO3P alpha-V3S   tI32 (121, I-42m)   2 (MO)3(P)1
MOP_BH Tungsten Carbide (Bh) Bh hP2 (187, P-6m2)   2 (MO)1(P)1
TI3P Ti3P   tP32 (86, P4_2/n)   2 (NB, TI)3(P, SI)1
FEMP_C37 Co2Si (C37) C37 oP12 (62, Pnma)   3 (CO, CR, FE, NB, NI, TI, V, W)1(CO, CR, FE, NB, NI, TI, V, W)1(P)1
FENB2P Bogdanovite (Cu3Au, L12) L12 cP4 (221, Pm-3m)   3 (FE)1(NB)2(P)1
FENB4P Nb4CoSi   tP12 (124, P4/mcc)   3 (FE)1(NB)4(P, SI)1
NBP NbAs   tI8 (109, I4_1md)   2 (NB)1(P)1
NB7P4 Nb7P4   mS44 (12, C2/m)   2 (NB)7(P)4
FESI4P4 FeSi4P4   aP9 (1, P1)   3 (FE)1(SI)4(P)4
ZINCBLENDE_B3 Zincblende (ZnS, B3) B3 cF8 (216, F-43m)   2 (AL)1(P)1
SIP1 (SiP)   oS48 (36, Cmc2_1)   2 (P)1(SI)1
SIP2 Pyrite (FeS2, C2) C2 cP12 (205, Pa-3)   2 (P)2(SI)1
WP2 MoP2   oS12 (36, Cmc2_1)   2 (W)1(P)2
CORUNDUM Corundum (Al2O3, D51) D51 hR10 (167, R-3c)   3 (AL+3, CR+2, CR+3, FE+2, FE+3, MN+3, SN+4, TI+3)2(CR+3, FE+3, NI+2, VA)1(O-2)3
HALITE Rock Salt (NaCl, B1) B1 cF8 (225, Fm-3m)   2 (AL+3, CA+2, CR+3, FE+2, FE+3, MG+2, MN+2, MN+3, NI+2, NI+3, SI+4, VA)1(O-2)1
SPINEL Spinel (Al2MgO4, H11) H11 cF56 (227, Fd-3m)   4 (AL+3, CR+2, CR+3, FE+2, FE+3, MG+2, MN+2, NI+2)1(AL+3, CR+3, FE+2, FE+3, MG+2, MN+2, MN+3, MN+4, NI+2, VA)2(CR+2, FE+2, MG+2, MN+2, VA)2(O-2)4
ALPHA_SPINEL Hausmannite (Mn3O4)   tI28 (141, I4_1/amd)   4 (MG+2, MN+2, MN+3, NI+2)1(AL+3, CR+3, FE+3, MN+2, MN+3, VA)2(MN+2, VA)2(O-2)4
NIMNO3 Ilmenite (FeTiO3, E22) E22 hR10 (148, R-3)   2 (MN+3, MN+4, NI+2)2(O-2)3
NI6MNO8 Rock Salt (NaCl, B1) B1 cF8 (225, Fm-3m)   3 (MG+2, NI+2)6(MN+4)1(O-2)8
QUARTZ alpha-Quartz (low Quartz)   hP9 (152, P3_121)   1 (SIO2)1
CRISTOBALITE Ideal beta-Cristobalite (SiO2, C9) C9 cF24 (227, Fd-3m)   1 (SIO2)1
TRIDYMITE Monoclinic (Cc) Low Tridymite (SiO2)   mS144 (9, Cc)   1 (SIO2)1
RHODONITE Rhodonite (MnSiO3-b)   aP50 (2, P-1)   3 (MN+2)1(SI+4)1(O-2)3
OLIVINE Forsterite (Mg2SiO4, S12) S12 oP28 (62, Pnma)   4 (CA+2, FE+2, MG+2, MN+2, NI+2)1(CA+2, FE+2, MG+2, MN+2, NI+2)1(SI+4)1(O-2)4
CAMNO3 CaTiO3 Pnma Perovskite   oP20 (62, Pnma)   3 (CA+2)1(MN+4)1(O-2)3
CAMN2O4 CaMn2O4   oP28 (57, Pbcm)   3 (CA+2)1(MN+3)2(O-2)4
CA1CR2O4_A SrCr2O4   oP28 (59, Pmmn)   1 (CA1CR2O4)1
C1A1 Al2CaO4   mP84 (14, P2_1/c)   3 (CA+2)1(AL+3)2(O-2)4
AF FeGaO3   oP40 (33, Pna2_1)   2 (AL2O3)1(FE2O3)1
CAV2O4 CaV2O4   oP28 (62, Pnma)   3 (CA+2)1(CR+3, FE+3)2(O-2)4
C1A2 Al4CaO7   mS48 (15, C2/c)   3 (CA+2)1(AL+3)4(O-2)7
CF2 Ca3.5Fe14O24.5   mS172 (5, C2)   3 (CA+2)1(FE+3)4(O-2)7
C1A6 Magnetoplumbite (PbFe12O19)   hP64 (194, P6_3/mmc)   3 (CA+2)1(AL+3)12(O-2)19
C2F Ca2Fe2O5   oP36 (62, Pnma)   3 (CA+2)2(FE+3)2(O-2)5
C3A1 Ca3Al2O6   cP264 (205, Pa-3)   3 (CA+2)3(AL+3)2(O-2)6
C12A7 Mayenite (12CaO.7Al2O3, K74, C12A7) K74 cI152 (220, I-43d)   4 (CA+2)6(AL+3)6(AL+3, FE+3)1(O-2)16.5
CWF CaFe3O5   oS36 (63, Cmcm)   4 (CA+2)1(FE+2)1(FE+3)2(O-2)5
CW3F CaFe5O7   oS52 (63, Cmcm)   4 (CA+2)1(FE+2)3(FE+3)2(O-2)7
C4WF4 Ca4Fe9O17   mS60 (5, C2)   4 (CA+2)4(FE+2)1(FE+3)8(O-2)17
C4WF8 Sr2Fe2O5   oI44 (74, Imma)   4 (CA+2)4(FE+2)1(FE+3)16(O-2)29
C3A2M1 3CaO.2Al2O3.MgO   oP72 (57, Pbcm)   3 (CAO)3(AL2O3)2(MGO)1
C1A8M2 CaMg2Al16O27   hP94 (187, P-6m2)   3 (CAO)1(AL2O3)8(MGO)2
C2A14M2 Unknown Structure         3 (CAO)2(AL2O3)14(MGO)2
CORDIERITE Na0.04(Mg0.5Fe0.5)2Al4Si5O18   oS120 (66, Cccm)   1 (AL4MG2O18SI5)1
SAPPHIRINE CaMg3Si3O10   aP68 (2, P-1)   1 (AL18MG7O40SI3)1
CA2SIO4_ALPHA Ca2SiO4   hP24 (194, P6_3/mmc)   3 (CA+2, MG+2)2(SI+4)1(O-2)4
CA2SIO4_AP K2CoCl4   oP84 (33, Pna2_1)   3 (CA+2, FE+2, MG+2)2(SI+4)1(O-2)4
LARNITE Parawollastonite (CaSiO3, S33(II)) S33(II) mP60 (14, P2_1/c)   3 (CA+2)2(SI+4)1(O-2)4
LOWCLINO_PYROXENE Diopside [CaMg(SiO3)2, S41] S41 mS40 (15, C2/c)   4 (CA+2, MG+2)1(MG+2)1(SI+4)2(O-2)6
CLINO_PYROXENE Diopside [CaMg(SiO3)2, S41] S41 mS40 (15, C2/c)   4 (CA+2, FE+2, MG+2)1(FE+2, MG+2)1(SI+4)2(O-2)6
ORTHO_PYROXENE Enstatite (MgSiO3, S43) S43 oP80 (61, Pbca)   4 (CA+2, MG+2)1(MG+2)1(SI+4)2(O-2)6
PROTO_PYROXENE MgSiO3   oP40 (60, Pbcn)   3 (CA+2, MG+2)1(SI+4)1(O-2)3
WOLLASTONITE Wollastonite (CaSiO3)   aP30 (2, P-1)   3 (CA+2, FE+2, MG+2)1(SI+4)1(O-2)3
PSEUDO_WOLLASTONITE CaSiO3   mS120 (15, C2/c)   3 (CA+2)1(SI+4)1(O-2)3
ANDALUSITE Andalusite (Al2SiO5, S02) S02 oP32 (58, Pnnm)   4 (AL+3)1(AL+3)1(SI+4)1(O-2)5
SILLIMANITE Sillimanite (Al2SiO5, S03) S03 oP32 (62, Pnma)   4 (AL+3)1(AL+3)1(SI+4)1(O-2)5
MULLITE Al(Al0.7Si0.3)2O4.8   oP24 (55, Pbam)   4 (AL+3)1(AL+3)1(AL+3, SI+4)1(O-2, VA)5
KYANITE Kyanite (Al2SiO5, S01) S01 aP32 (2, P-1)   4 (AL+3)1(AL+3)1(SI+4)1(O-2)5
HATRURITE Ca3(SiO4)O-b   hR81 (160, R3m)   3 (CA+2)3(SI+4)1(O-2)5
MELILITE Akermanite (Ca2MgSi2O7, S53) S53 tP24 (113, P-42_1m)   5 (CA+2)2(AL+3, MG+2)1(AL+3, SI+4)1(SI+4)1(O-2)7
RANKINITE 3CaO.2SiO2   mP48 (14, P2_1/c)   3 (CA+2)3(SI+4)2(O-2)7
ANORTHITE Ca(Al0.5Si0.5)4O8   aP104 (2, P-1)   4 (CA+2)1(AL+3)2(SI+4)2(O-2)8
MERWINITE Ca3Mg(SiO4)2   mP56 (14, P2_1/c)   4 (CA+2)3(MG+2)1(SI+4)2(O-2)8
TIO_B1 Rock Salt (NaCl, B1) B1 cF8 (225, Fm-3m)   3 (TI+2, TI+3, VA)1(TI, VA)1(O-2)1
TIO_ALPHA alpha-TiO   mS20 (12, C2/m)   2 (TI+2)1(O-2)1
TI3O2 (Ti3O2)   hP5 (191, P6/mmm)   3 (TI+2)2(TI)1(O-2)2
RUTILE_C4 Rutile (TiO2, C4) C4 tP6 (136, P4_2/mnm)   2 (MN+4, NB+4, SN+4, TI+4)1(O-2)2
NBO NbO   cP6 (221, Pm-3m)   2 (NB+2)1(O-2)1
FE4NB2O9 Nb2Mn4O9   hP30 (165, P-3c1)   4 (FE+3)4(NB+2)1(NB+4)1(O-2)9
AL2TIO5 Pseudobrookite (Fe2TiO5, E41) E41 oS32 (63, Cmcm)   3 (AL+3)2(TI+4)1(O-2)5
FLUORITE_C1 Fluorite (CaF2, C1) C1 cF12 (225, Fm-3m)   2 (CE+3, CE+4, MN+2, MN+3, NI+2, Y+3, ZR, ZR+4)2(O-2, VA)4
ZRO2_TETR HgI2 (C13) C13 tP6 (137, P4_2/nmc)   2 (MN+2, MN+3, NI+2, Y+3, ZR+4)2(O-2, VA)4
ZRO2_C43 Baddeleyite (ZrO2, C43) C43 mP12 (14, P2_1/c)   2 (Y+3, ZR+4)2(O-2, VA)4
S2ZR1 CdI2   hP3 (164, P-3m1)   2 (TA, ZR)1(S)2
M2O3C_D53 Bixbyite (Mn2O3, D53) D53 cI80 (206, Ia-3)   3 (AL+3, CE+3, CE+4, CR+3, FE+3, MN+3, NI+2, Y, Y+3, ZR+4)2(O-2, VA)3(O-2, VA)1
M2O3H_D52 La2O3 (D52) D52 hP5 (164, P-3m1)   3 (MN+3, Y, Y+3, ZR+4)2(O-2, VA)3(O-2, VA)1
YAG Garnet (Co3Al2Si3O12, S14) S14 cI160 (230, Ia-3d)   3 (AL+3, CR+3, FE+3)5(Y+3)3(O-2)12
YAP CaTiO3 Pnma Perovskite   oP20 (62, Pnma)   3 (AL+3, CR+3, FE+3)1(Y+3)1(O-2)3
YAM Y4Al2O9   mP60 (14, P2_1/c)   4 (AL+3, SI+4)2(Y+3)4(O-2, VA)1(O-2)9
Y2S2D_Y2SI2O7 Possible delta-Y2Si2O7   oP44 (62, Pnma)   3 (Y+3)1(Y+3)1(SI2O7-6)1
Y2S2G_Y2SI2O7 Y2Si2O7-b   mP22 (14, P2_1/c)   3 (Y+3)1(Y+3)1(SI2O7-6)1
Y2S2B_Y2SI2O7 La4Ge3[GeO4]O10   aP44 (2, P-1)   3 (Y+3)1(Y+3)1(SI2O7-6)1
Y2S2A_Y2SI2O7 Thortveitite ([Sc,Y]2Si2O7, S21) S21 mS22 (12, C2/m)   3 (Y+3)1(Y+3)1(SI2O7-6)1
Y2SIO5 Y2SiO5 (RE2SiO5 X2)   mS64 (15, C2/c)   4 (Y+3)1(Y+3)1(SIO4-4)1(O-2)1
ZR3Y4O12 UY6O12   hR19 (148, R-3)   3 (ZR+4)3(Y+3)4(O-2)12
MN2YO5 HoMn2O5   oP32 (55, Pbam)   4 (Y+3)1(MN+3)1(MN+4)1(O-2)5
MNYO3_HEX LuMnO3   hP30 (185, P6_3cm)   3 (Y+3)1(MN+3)1(O-2)3
CUPRITE_C3 Cuprite (Cu2O, C3) C3 cP6 (224, Pn-3m)   2 (CU+1)2(O-2)1
CUO_B26 Tenorite (CuO, B26) B26 mS8 (15, C2/c)   2 (CU+2)1(O-2)1
YCUO2 Hexagonal Delafossite (CuAlO2)   hP8 (194, P6_3/mmc)   3 (Y+3)1(CU+1)1(O-2)2
Y2CU2O5 Cu2Ho2O5   oP36 (33, Pna2_1)   3 (Y+3)2(CU+2)2(O-2)5
YFE2O4 MnBi2Te4   hR7 (166, R-3m)   3 (FE+2, FE+3)2(Y+3)1(O-2)4
MS_B81 NiAs (B81) B81 hP4 (194, P6_3/mmc)   2 (AL, CO, CR, CU, FE, MN, NB, NI, TI, V, VA, ZR)1(S)1
MS2_C2 Pyrite (FeS2, C2) C2 cP12 (205, Pa-3)   2 (CO, FE, MN, NI, RU, TI)1(S)2
CR1S1 CrS   mS8 (15, C2/c) This is low-temp CrS. 2 (CR)1.03(S)1
CR2S3 Dolomite [MgCa(CO3)2, G11] G11 hR10 (148, R-3)   2 (CR, FE)2(S)3
CR3S4 Brezinaite (Cr3S4)   mS14 (12, C2/m)   2 (CR, FE, NI)3(S)4
CR5S6 Cr5S6   hP22 (163, P-31c)   2 (CR)5(S)6
CR7S8 Cr7Se8   mS30 (12, C2/m)   2 (CR)7(S)8
CU2S_GAMMA Cu2Se   cF44 (225, Fm-3m)   3 (CU, FE, VA)2(CU, VA)1(S)1
HEAZLEWOODITE_B1 Cu1.9S   cF12 (216, F-43m) This is non- stoichiometric high temperature Ni3S2. 2 (FE, NI, VA)2(S)1
HEAZLEWOODITE_B2 Unknown Structure       This is non- stoichiometric high temperature Ni4S3. 2 (FE, NI, VA)2(S)1
MS_B1 Rock Salt (NaCl, B1) B1 cF8 (225, Fm-3m)   2 (CA, CE, CO, CR, CU, FE, MG, MN, Y, ZR)1(S)1
NIS_LT Millerite (NiS, B13) B13 hR6 (160, R3m) This is low temperature NiS. 2 (NI)1(S)1
NI3S2_LT Hazelwoodite (Ni3S2, D5e) D5e hR5 (155, R32)   2 (NI)3(S)2
NI7S6 Unknown Structure   t**     2 (FE, NI)7(S)6
NI9S8 Ni9S8   oS68 (21, C222)   2 (FE, NI)9(S)8
FEMO3S4 FeMo3S4     (1, P1)   3 (FE)1(MO)3(S)4
TA3FES6 Ta3FeS6     (182, P6_322)   3 (FE)1(TA)3(S)6
TI4C2S2 AlCCr2   hP8 (194, P6_3/mmc)   3 (TI)4(C)2(S)2
FESO4 Chalcocyanite (CuSO4)   oP24 (62, Pnma)   3 (FE)1(S)1(O)4
FE2S3O12 Unknown Structure         3 (FE)2(S)3(O)12
SIS2_C42 SiS2 (C42) C42 oI12 (72, Ibam)   1 (SIS2)1
AL2S3 alpha-Al2S3   hP30 (169, P6_1)   1 (AL2S3)1
CUS_B18 Covellite (CuS, B18) B18 hP12 (194, P6_3/mmc)   2 (CU)1(S)1
CU2S_ALPHA Cu2S-alpha   mP144 (14, P2_1/c)   2 (CU)2(S)1
CU2S_BETA Cu2S-beta   hP16 (194, P6_3/mmc)   2 (CU)2(S)1
CU31S16 Cu31S16   mP376 (14, P2_1/c)   2 (CU)1.93(S)1
CU7S4 Cu7S4   oP44 (62, Pnma)   2 (CU)1.75(S)1
CO9S8 Co9S8 (D89) D89 cF68 (225, Fm-3m)   2 (CO, FE, NI)9(S)8
P2S5 P2S5   aP28 (2, P-1)   2 (P)2(S)5
TI2S Ta2P   oP36 (58, Pnnm)   2 (TI)2(S)1
TI8S3 Ti8S3   mS88 (12, C2/m)   2 (TI)8(S)3
TIS3 ZrSe3   mP8 (11, P2_1/m)   2 (TI)1(S)3
TI8S10 Ti0.81S   hP20 (194, P6_3/mmc)   2 (TI)8(S)10
TI8S9 TiS   hR18 (166, R-3m)   2 (TI)8(S)9
PENTLANDITE Co9S8 (D89) D89 cF68 (225, Fm-3m)   3 (FE, NI)8(FE, NI)1(S)8
THIOSPINEL Spinel (Co3O4, D72) D72 cF56 (227, Fd-3m) This is a sulphur spinel: (Cu,Fe,Mn)Cr2S4, Co3S4, FeNi2S4 and Ni3S4. 3 (FE, NI)1(CR, NI)2(S)4
CE7NI3_D102 Fe3Th7 (D102) D102 hP20 (186, P6_3mc)   2 (CE)0.7(NI)0.3
CEZN3 CeZn3   oS16 (63, Cmcm)   2 (CE)0.25(ZN)0.75
CE13ZN58 Gd13Zn58   hP142 (194, P6_3/mmc)   2 (CE)0.183(ZN)0.817
CE3ZN22 Ce3Zn22   tI100 (141, I4_1/amd)   2 (CE)0.12(ZN)0.88
CENI_B33 CrB (B33) B33 oS8 (63, Cmcm)   2 (CE)0.5(NI)0.5
CENI3 CeNi3   hP24 (194, P6_3/mmc)   2 (CE)0.25(NI)0.75
CE2NI7 Ce2Ni7   hP36 (194, P6_3/mmc)   2 (CE)0.22222(NI)0.77778
MG41M5 Ce5Mg41   tI92 (87, I4/m)   2 (MG)41(CE)5
MG3M_D03 BiF3 (D03) D03 cF16 (225, Fm-3m)   2 (MG)3(CE, MG)1
MG17R2 CeMg10   hP44 (194, P6_3/mmc)   2 (MG)17(CE)2
MG12R_D2B Mn12Th (D2b) D2b tI26 (139, I4/mmm)   2 (MG)12(CE)1
CECO5_D2D CaCu5 (D2d) D2d hP6 (191, P6/mmm)   2 (CE)1(CO, CU, NI, ZN)5
CE5CO19 Ce5Co19   hR24 (166, R-3m)   2 (CO)19(CE)5
CE2CO7 Co7Gd2   hR18 (166, R-3m)   2 (CO)7(CE)2
CECO3 Ni3Pu   hR12 (166, R-3m)   2 (CO)3(CE)1
CE24CO11 Ce24Co11   hP70 (186, P6_3mc)   2 (CO)11(CE)24
AL4CE_D13 Al4Ba (D13) D13 tI10 (139, I4/mmm)   2 (AL)0.8(CE)0.2
AL11CE3 Ni3Sn (D019) D019 hP8 (194, P6_3/mmc)   2 (AL)0.7857(CE)0.2143
AL3CE_L12 Bogdanovite (Cu3Au, L12) L12 cP4 (221, Pm-3m)   2 (AL)0.75(CE)0.25
AL3CE_D019 Ni3Sn (D019) D019 hP8 (194, P6_3/mmc)   2 (AL)0.75(CE, Y)0.25
ALCE1 AlCe   oS16 (63, Cmcm)   2 (AL)0.5(CE)0.5
ALCE3_L12 Bogdanovite (Cu3Au, L12) L12 cP4 (221, Pm-3m)   2 (AL)0.25(CE)0.75
ALCE3_D019 Ni3Sn (D019) D019 hP8 (194, P6_3/mmc)   2 (AL)0.25(CE)0.75
CE2FE17 Ni17Th2   hP38 (194, P6_3/mmc)   2 (CE)2(FE, ZN)17
A_R2O3_D52 La2O3 (D52) D52 hP5 (164, P-3m1)   3 (CE+2, CE+3)2(O-2)2(O-2, VA)1
H_R2O3 H-La2O3   hP10 (194, P6_3/mmc)   3 (CE+2, CE+3)2(O-2)2(O-2, VA)1
X_R2O3 Nd2O3   cI26 (229, Im-3m)   2 (CE+2, CE+3)2(O-2, VA)3
CE7O12 Pr7O12   hR19 (148, R-3)   2 (CE)7(O)12
CE1S2 Ce10Se19   tP58 (86, P4_2/n)   2 (CE)1(S)2
CE2S3 Th3P4 (D73) D73 cI28 (220, I-43d)   2 (CE)2(S)3
CE3S4_D73 Th3P4 (D73) D73 cI28 (220, I-43d)   2 (CE)3(S)4
CE2O12S3 Unknown Structure         3 (CE)2(O)12(S)3
CE2O2S1 Ce2O2S   hP5 (164, P-3m1)   3 (CE)2(O)2(S)1
CEC2_BETA CaC2   cF36 (225, Fm-3m)   2 (CA, CE)1(C)2
CEC2_C11A CaC2-I (C11a) C11a tI6 (139, I4/mmm)   2 (CA, CE, Y)1(C)2
CECU6 CeCu6   oP28 (62, Pnma)   2 (CU)0.857(CE)0.143
CECU4 CeCu4   oP20 (58, Pnnm)   2 (CU)0.8(CE)0.2
CECU_B27 FeB (B27) B27 oP8 (62, Pnma)   2 (CU)0.5(CE)0.5
CE2C3_D5C Pu2C3 (D5c) D5c cI40 (220, I-43d)   2 (CE)0.4(C)0.6
MGB4 MgB4   oP20 (62, Pnma)   2 (MG)1(B)4
MGB7 MgB7   oI64 (74, Imma)   2 (MG)1(B)7
MG2C3 Mg2C3   oP10 (58, Pnnm)   2 (MG)2(C)3
CANI3 Ni3Pu   hR12 (166, R-3m)   2 (CA)0.25(NI)0.75
CANI5_D2D CaCu5 (D2d) D2d hP6 (191, P6/mmm)   2 (CA)1(NI, ZN)5
COP3 Skutterudite (CoAs3, D02) D02 cI32 (204, Im-3)   2 (CO)1(P)3
CR3RU_A15 Cr3Si (A15) A15 cP8 (223, Pm-3n)   2 (CR)0.685(RU)0.315
MG3N2_D53 Bixbyite (Mn2O3, D53) D53 cI80 (206, Ia-3)   2 (CA, MG)3(N)2
MO2S3 Mo2S3   mP10 (11, P2_1/m)   2 (MO)2(S)3
MOS2_C7 Molybdenite (MoS2, C7) C7 hP6 (194, P6_3/mmc)   2 (MO, W)1(S)2
NB3RU5 Rh5Ge3   oP16 (55, Pbam)   2 (NB, RU)0.375(RU)0.625
RU4SI3 Ru4Si3   oP28 (62, Pnma)   2 (RU)4(SI)3
RU2SI3 Ge3Ru2   oP40 (60, Pbcn)   2 (RU)2(SI)3
FEAL2S4 ZnIn2S4   hR7 (160, R3m)   3 (FE)1(AL)2(S)4
M4SI1_G3 AlAu4   cP20 (198, P2_13)   4 (CR, FE, NI)3(NI)1(SI)1(C, VA)1
NI31SI12 Ni31S12   hP42 (150, P321)   2 (FE, NI)5(SI)2
CO2SI_C37 Co2Si (C37) C37 oP12 (62, Pnma)   2 (CO, FE, NI, RU)2(SI)1
M2SI_TETA AlNi2   hP6 (164, P-3m1)   3 (FE, NI)1(FE, NI, VA)1(SI)1
NI3SI2 Ni3Si2   oP80 (36, Cmc2_1)   2 (FE, NI)3(SI)2
CR5SI3_D8M W5Si3 (D8m) D8m tI32 (140, I4/mcm)   3 (CR, FE)4(CR, FE)1(SI)3
AL6FE6ZR_D2B Mn12Th (D2b) D2b tI26 (139, I4/mmm)   2 (AL, FE)12(ZR)1
FE3SIZR2 MgZn2 Hexagonal Laves (C14) C14 hP12 (194, P6_3/mmc)   3 (FE)3(SI)1(ZR)2
FE2SI2ZR_D13 Al4Ba (D13) D13 tI10 (139, I4/mmm)   3 (FE)2(SI)2(ZR)1
FE5SI12ZR3 Unknown Structure         3 (FE)5(SI)12(ZR)3
FE2SI3ZR3 Hf3Ni2Si3   oS32 (63, Cmcm)   3 (FE)2(SI)3(ZR)3
FE4SI2ZR1 ZrFe4Si2   tP14 (136, P4_2/mnm)   3 (FE)4(SI)2(ZR)1
FE29SI42ZR29 Unknown Structure         3 (FE)29(SI)42(ZR)29
NBFEZN12 Unknown Structure         3 (NB)0.071(FE)0.071(ZN)0.857
NB1ZN1 Unknown Structure         2 (NB)1(ZN)1
NB2ZN3_D85 Fe7W6 (D85) mu-phase D85 hR13 (166, R-3m)   2 (NB)2(ZN)3
NBZN7 Unknown Structure         2 (NB)1(ZN)7
ALH3 AlH3   oP24 (58, Pnnm)   2 (AL)1(H)3
DELTA_TIH2 Fluorite (CaF2, C1) C1 cF12 (225, Fm-3m)   2 (NB, TI, V, Y, ZR)1(H, VA)2
NBH_BETA Ta2H   oS8 (21, C222)   2 (NB)1(H, VA)1.1
TA2H_EPSLON Unknown Structure         2 (TA)2(H, VA)1
TI2NIH Ti2NiH   cF128 (227, Fd-3m)   3 (TI)2(NI)1(H)1
V3H2 Unknown Structure         2 (V)0.6(H)0.4
YH3_EPSLON H3Ho   hP24 (165, P-3c1)   2 (Y)1(H, VA)3
DIS_BETA V2H1.1   tI56 (141, I4_1/amd)   2 (H, VA)0.5(V)0.5
BETA_PHASE V2H   mS6 (12, C2/m)   3 (H, VA)0.25(H, VA)0.25(V)0.5
CAH2_C37 Co2Si (C37) C37 oP12 (62, Pnma)   2 (CA)1(H)2
CAH2_BETA Unknown Structure         2 (CA)1(H)2
MGH2_C4 Rutile (TiO2, C4) C4 tP6 (136, P4_2/mnm)   2 (MG)1(H)2
CEH3_EPSLON CeH3   cF44 (225, Fm-3m)   2 (CE)1(H, VA)3
FE5SN3_B82 Ni2In (B82) B82 hP6 (194, P6_3/mmc)   2 (CO, CR, FE, MN)5(SN)3
FE3SN2 Fe3Sn2   hR10 (166, R-3m)   2 (CR, FE)3(SN)2
FESN_B35 CoSn (B35) B35 hP6 (191, P6/mmm)   2 (CO, CR, FE, MN, ZN)1(SN)1
FESN2_C16 Khatyrkite (Al2Cu, C16) C16 tI12 (140, I4/mcm)   2 (CO, FE, MN)1(SN)2
NI3SN2 Ni3Sn2   oP20 (62, Pnma)   2 (CO, FE, MN, NI)3(SN)2
SNS_B16 GeS (B16) B16 oP8 (62, Pnma)   2 (SN)1(S)1
SN3Y1 GdSn2.75   oS16 (38, Amm2)   2 (SN)3(Y)1
SN5Y2 Shcherbinaite (V2O5) (Revised)   oP14 (59, Pmmn)   2 (SN)5(Y)2
SN2Y_C49 ZrSi2 (C49) C49 oS12 (63, Cmcm)   2 (SN)2(Y)1
SN10Y11 Ge10Ho11   tI84 (139, I4/mmm)   2 (SN)10(Y)11
SN3Y5_D88 Mavlyanovite (Mn5Si3, D88) D88 hP16 (193, P6_3/mcm)   3 (Y, ZR)5(SN)3(SN, VA)1
SN2ZR_C54 TiSi2 (C54) C54 oF24 (70, Fddd)   2 (SN)2(ZR)1
SNZR4_A15 Cr3Si (A15) A15 cP8 (223, Pm-3n)   2 (SN, ZR)1(SN, ZR)3
CU41SN11 Cu41Sn11   cF416 (216, F-43m) delta 2 (CU)0.788(SN)0.212
CU10SN3 Cu10Sn3   hP26 (173, P6_3) zeta 2 (CU)0.769(SN)0.231
CU3SN_L Cu3Sn   oS80 (63, Cmcm) epsilon 2 (CU)0.75(SN)0.25
CU6SN5_L Cu6Sn5   mS44 (15, C2/c)   2 (CU)0.545(SN)0.455
CU6SN5_B81 NiAs (B81) B81 hP4 (194, P6_3/mmc)   2 (CU)0.545(SN)0.455
NI3SN_D019 Ni3Sn (D019) D019 hP8 (194, P6_3/mmc)   2 (FE, MN, NI)3(SN)1
NI3SN_D03 BiF3 (D03) D03 cF16 (225, Fm-3m)   1 (NI, SN)1
NI3SN4 delta-Ni3Sn4 (D7a) D7a mS14 (12, C2/m)   2 (NI)3(SN)4
FESNZR_N Unknown Structure         3 (FE)16(SN)16(ZR)12
FE6SN6ZR MgFe6Ge6   hP13 (191, P6/mmm)   3 (FE)6(SN)6(ZR)1
FE3SN9ZR10 Unknown Structure         3 (FE)3(SN)9(ZR)20
FESNZR_Y Unknown Structure         3 (FE)18(SN)9(ZR)5
CA2SN_C37 Co2Si (C37) C37 oP12 (62, Pnma)   2 (CA)2(SN)1
CA36SN23 Sn23Yb36   tP118 (127, P4/mbm)   2 (CA)36(SN)23
CA31SN20 Pu31Rh20   tI204 (140, I4/mcm)   2 (CA)31(SN)20
CA7SN6 Ca7Sn6   oP52 (62, Pnma)   2 (CA)7(SN)6
CASN3_L12 Bogdanovite (Cu3Au, L12) L12 cP4 (221, Pm-3m)   2 (CA)1(SN)3