TCCC1 Models for the Included Phases

Phase Prototype Strukturbericht Pearson Symbol Space Group Symbol SG# Sublattices Sites Formula Unit
GAS Gas         1 [1.0] (C, C1N1, C1N2_CNN, C1N2_NCN, C2, C2N1_CCN, C2N1_CNC, C2N2, C3, C3N1, C4, C4N1, C4N2, C5, C5N1, C60, C6N1, C6N2, C9N1, N, N2, N3, V, ZR, ZR2)1
LIQUID Liquid         1 [1.0] (C, CO, CR, FE, MO, N, NB, NI, TA, TI, V, W, ZR)1
BCC_A2 Body-Centered Cubic (W, A2, bcc) A2 cI2 Im-3m 229 2 [1.0, 3.0] (CO, CR, FE, MO, NB, NI, TA, TI, V, W, ZR)1(C, N, VA)3
CEMENTITE Cementite (Fe3C, D011) D011 oP16 Pnma 62 2 [3.0, 1.0] (CO, CR, FE, MO, NB, NI, V, W)3(C, N)1
CHI_A12 alpha-Mn (A12) A12 cI58 I-43m 217 3 [24.0, 10.0, 24.0] (CR, FE, NI)24(CR, MO, W, ZR)10(CR, FE, MO, NI, W)24
CO3VV Al3Pu   hP24 P6_3/mmc 194 2 [3.0, 1.0] (CO, V)3(CO, V)1
CR3SI Cr3Si (A15) A15 cP8 Pm-3n 223 2 [3.0, 1.0] (CO, CR, FE, MO, NB, V)3(CO, CR, NB, V)1
D019_CO3MO Ni3Sn (D019) D019 hP8 P6_3/mmc 194 2 [3.0, 1.0] (CO)3(MO)1
DIAMOND_FCC_A4 Diamond (A4) A4 cF8 Fd-3m 227 1 [1.0] (C)1
FCC_A1 Face-Centered Cubic (Cu, A1, fcc) A1 cF4 Fm-3m 225 2 [1.0, 1.0] (CO, CR, FE, MO, NB, NI, TA, TI, V, W, ZR)1(C, N, VA)1
FE4N_LP1 gama-Fe4N (L'10) L'10 cP5 Pm-3m 221 2 [4.0, 1.0] (CO, CR, FE, NI)4(C, N)1
FECN_CHI Mn5C2 (Fe5C2 Hagg carbide)   mS28 C2/c 15 2 [2.2, 1.0] (FE)2.2(C, N)1
GRAPHITE Hexagonal Graphite (A9) A9 hP4 P6_3/mmc 194 1 [1.0] (C)1
G_PHASE Th6Mn23 (D8a) D8a cF116 Fm-3m 225 3 [16.0, 6.0, 7.0] (CO, FE, NI, TI)16(NB, TI, ZR)6(CO, FE, NI)7
HCP_A3 Hexagonal Close Packed (Mg, A3, hcp) A3 hP2 P6_3/mmc 194 2 [1.0, 0.5] (CO, CR, FE, MO, NB, NI, TA, TI, V, W, ZR)1(C, N, VA)0.5
KSI_CARBIDE Mo6Fe11C5   mS44 C2/m 12 2 [3.0, 1.0] (CR, FE, MO, W)3(C)1
LAVES_PHASE_C14 MgZn2 Hexagonal Laves (C14) C14 hP12 P6_3/mmc 194 2 [2.0, 1.0] (CO, CR, FE, MO, NB, NI, TA, TI, W, ZR)2(CO, CR, FE, MO, NB, NI, TA, TI, W, ZR)1
M12C Fe6W6C   cF104 Fd-3m 227 3 [6.0, 6.0, 1.0] (CO)6(W)6(C)1
M23C6 Cr23C6 (D84) D84 cF116 Fm-3m 225 3 [20.0, 3.0, 6.0] (CO, CR, FE, NI, V)20(CO, CR, FE, MO, NI, V, W)3(C)6
M3C2 Tongbaite (Cr3C2, D510) D510 oP20 Pnma 62 2 [3.0, 2.0] (CO, CR, MO, V, W)3(C)2
M5C2 Mn5C2 (Fe5C2 Hagg carbide)   mS28 C2/c 15 2 [5.0, 2.0] (FE, V)5(C)2
M6C Fe3W3C (E93) E93 cF112 Fd-3m 227 4 [2.0, 2.0, 2.0, 1.0] (CO, FE, NI)2(MO, NB, W)2(CO, CR, FE, MO, NB, NI, V, W)2(C)1
M7C3 C3Cr7 (D101) D101 oP40 Pnma 62 2 [7.0, 3.0] (CO, CR, FE, MO, NB, NI, V, W)7(C)3
MC_ETA CMo   hP12 P6_3/mmc 194 2 [1.0, 1.0] (MO, TI, V, W)1(C, VA)1
MC_SHP Tungsten Carbide (Bh) Bh hP2 P-6m2 187 2 [1.0, 1.0] (MO, W)1(C, N)1
MU_PHASE Fe7W6 (D85) mu-phase D85 hR13 R-3m 166 3 [7.0, 2.0, 4.0] (CO, CR, FE, NB, NI, TA)7(MO, NB, TA, W)2(CO, CR, FE, MO, NB, NI, TA, W)4
NBNI3 beta-TiCu3 (D0a) D0a oP8 Pmmn 59 2 [1.0, 3.0] (NB, NI)1(NB, NI)3
NI3TI Ni3Ti (D024) D024 hP16 P6_3/mmc 194 2 [0.75, 0.25] (NI, TI)0.75(NI, TI)0.25
NITI2 NiTi2   cF96 Fd-3m 227 2 [0.3333, 0.6667] (NI)0.3333(TI)0.6667
PI beta-Mn (A13) A13 cP20 P4_132 213 3 [12.8, 7.2, 4.0] (CR)12.8(FE, NI)7.2(N)4
P_PHASE Cr9Mo21Ni20   oP56 Pnma 62 3 [24.0, 20.0, 12.0] (CR, FE, NI)24(CR, FE, MO, NI)20(MO)12
R_PHASE R-(Co, Cr, Mo)   hR53 R-3 166 3 [27.0, 14.0, 12.0] (CO, CR, FE, NI)27(MO, W)14(CO, CR, FE, MO, NI, W)12
SIGMA sigma-CrFe (D8b) D8b tP30 P4_2/mnm 136 3 [10.0, 4.0, 16.0] (CO, CR, FE, NI, TA, V)10(CR, MO, NB, TA, TI, V, W)4(CO, CR, FE, MO, NB, NI, TA, TI, V, W)16
TAN_EPS TaN-eps   hP6 P-62m 189 2 [1.0, 1.0] (TA)1(N)1
TI2N Rutile (TiO2, C4) C4 tP6 P4_2/mnm 136 2 [2.0, 1.0] (TI)2(C, N)1
Z_PHASE CrNbN   tP6 P4/nmm 129 3 [1.0, 1.0, 1.0] (CR, FE)1(MO, NB, V)1(N, VA)1