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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▹ dim | ▹ gap | ▹ dir. gap | ▹ met. | ▴ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GaCuCl4 | ICSD | 300103 | P-42c (112) | ✗ | 12 | 104 | 3 | 1.9742 | 2.030 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Si5(H2Cl)4 | COD | 4329335 | I-4 (82) | ✗ | 17 | 56 | 2 | 3.7699 | 3.770 | 0.000 | (0;000) | ✗ | 22/03/17 |
| ReNCl4 | COD | 7221223 | P1 (1) | ✗ | 6 | 48 | 1 | 1.2934 | 1.382 | 0.000 | (0;000) | ✗ | 22/03/17 |
| K2OsNCl5 | ICSD | 43729 | Cmc2_1 (36) | ✗ | 18 | 148 | 1 | 1.9726 | 1.973 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Cs2LiInCl6 | ICSD | 65735 | R-3m (166) | ✔ | 20 | 152 | 1 | 3.5009 | 3.501 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Cs2LiScCl6 | ICSD | 65734 | R-3m (166) | ✔ | 20 | 148 | 1 | 3.8468 | 3.847 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CsSbCl6 | ICSD | 155691 | Cc (9) | ✗ | 16 | 112 | 1 | 2.3084 | 2.309 | 0.000 | (0;000) | ✗ | 22/03/17 |
| PICl6 | ICSD | 26594 | P-42_1m (113) | ✗ | 16 | 108 | 1 | 0.9841 | 1.058 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Cs3Mg2Cl7 | ICSD | 66828 | I4/mmm (139) | ✔ | 12 | 96 | 3 | 4.7144 | 4.868 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CuI | ICSD | 157431 | F-43m (216) | ✗ | 2 | 18 | 3 | 0.9584 | 0.959 | 0.000 | (0;000) | ✗ | 06/10/16 |
| V2Pb3O8 | ICSD | 67605 | C2 (5) | ✗ | 13 | 116 | 3 | 2.725 | 2.737 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Rb3Mn2Cl7 | ICSD | 30081 | I4/mmm (139) | ✔ | 12 | 106 | 2 | 0.0 | 0.006 | 0.842 | (0;000) | ✗ | 22/03/17 |
| Rb3Mn2Cl7 | COD | 1531071 | I4/mmm (139) | ✔ | 12 | 106 | 3 | 0.0 | 0.001 | 0.860 | (0;000) | ✗ | 22/03/17 |
| Cs5Nb2S4Cl9 | ICSD | 410591 | Immm (71) | ✔ | 20 | 158 | 1 | 1.5949 | 1.599 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Cs3ClO | ICSD | 401664 | Pnma (62) | ✔ | 20 | 160 | 2 | 2.0723 | 2.076 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Sr2CuClO2 | COD | 2002855 | P3_121 (152) | ✗ | 18 | 150 | 1 | 2.4019 | 2.593 | 0.000 | (0;000) | ✗ | 22/03/17 |
| FeN3ClO3 | ICSD | 281495 | P6_3mc (186) | ✗ | 16 | 96 | 1 | 1.311 | 1.369 | 0.000 | (0;000) | ✗ | 22/03/17 |
| IClO | COD | 9009192 | Pmmn (59) | ✔ | 6 | 40 | 2 | 0.0 | 0.054 | 0.575 | (0;000) | ✗ | 22/03/17 |
| NaClO3 | COD | 1010057 | P2_13 (198) | ✗ | 20 | 136 | 1 | 1.1406 | 1.153 | 0.000 | (0;000) | ✗ | 22/03/17 |
| NaClO3 | COD | 1010216 | P2_13 (198) | ✗ | 20 | 136 | 1 | 5.9333 | 5.938 | 0.000 | (0;000) | ✗ | 22/03/17 |
| NaClO3 | COD | 1010512 | P2_13 (198) | ✗ | 20 | 136 | 1 | 3.1663 | 3.168 | 0.000 | (0;000) | ✗ | 22/03/17 |
| NaClO3 | COD | 1010513 | P2_13 (198) | ✗ | 20 | 136 | 1 | 1.9432 | 2.031 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Zn2NCl | ICSD | 425734 | Pna2_1 (33) | ✗ | 16 | 144 | 3 | 2.0638 | 2.072 | 0.000 | (0;000) | ✗ | 22/03/17 |
| ClO3 | ICSD | 61334 | Cc (9) | ✗ | 16 | 100 | 1 | 1.0463 | 1.055 | 0.000 | (0;000) | ✗ | 22/03/17 |
| RePbClO4 | COD | 2208194 | Pmn2_1 (31) | ✗ | 14 | 120 | 3 | 3.0966 | 3.176 | 0.000 | (0;000) | ✗ | 22/03/17 |
| SCl | ICSD | 37016 | Fdd2 (43) | ✗ | 16 | 104 | 1 | 2.6979 | 2.765 | 0.000 | (0;000) | ✗ | 22/03/17 |
| PbCN2 | COD | 2310547 | Pna2_1 (33) | ✗ | 16 | 112 | 2 | 1.6961 | 1.912 | 0.000 | (0;000) | ✗ | 22/03/17 |
| ZnCN2 | COD | 2011885 | I-42d (122) | ✗ | 16 | 104 | 3 | 3.5423 | 3.901 | 0.000 | (0;000) | ✗ | 22/03/17 |
| V2Pb3O8 | ICSD | 69800 | C2 (5) | ✗ | 13 | 116 | 3 | 2.5077 | 2.573 | 0.000 | (0;000) | ✗ | 06/10/16 |
| RbCN5O2 | COD | 7004730 | Cc (9) | ✗ | 18 | 100 | 1 | 2.8893 | 2.908 | 0.000 | (0;000) | ✗ | 22/03/17 |
| K3Co2F7 | ICSD | 33524 | I4/mmm (139) | ✔ | 12 | 110 | 2 | 0.0 | 0.011 | 0.959 | (0;000) | ✗ | 22/03/17 |
| AgNO2 | ICSD | 23891 | Imm2 (44) | ✗ | 4 | 28 | 3 | 1.7804 | 2.251 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Co2Ge | ICSD | 623417 | Pnma (62) | ✔ | 12 | 152 | 3 | 0.0 | 0.006 | 0.260 | (0;000) | ✗ | 22/03/17 |
| TeSeO4 | ICSD | 201413 | P1 (1) | ✗ | 12 | 72 | 3 | 3.0537 | 3.293 | 0.000 | (0;000) | ✗ | 06/10/16 |
| AgNO2 | ICSD | 24378 | Im2m (44) | ✗ | 4 | 28 | 3 | 1.5099 | 1.922 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ta4Co2PdSe12 | ICSD | 73319 | C2/m (12) | ✔ | 19 | 176 | 3 | 0.0 | 0.036 | 0.130 | (0;000) | ✗ | 22/03/17 |
| BaSe2 | ICSD | 16358 | C2/c (15) | ✔ | 6 | 44 | 1 | 1.009 | 1.076 | 0.000 | (0;000) | ✗ | 06/10/16 |
| AgNO2 | ICSD | 26750 | Imm2 (44) | ✗ | 4 | 28 | 3 | 1.5341 | 1.989 | 0.000 | (0;000) | ✗ | 06/10/16 |
| AgNO3 | ICSD | 35157 | R3m (160) | ✗ | 5 | 34 | 3 | 2.0793 | 2.425 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Si3P2Pt | ICSD | 84944 | P1 (1) | ✗ | 12 | 64 | 3 | 0.6365 | 1.195 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Si4P4Ru | ICSD | 79006 | P1 (1) | ✗ | 9 | 52 | 3 | 1.442 | 1.660 | 0.000 | (0;000) | ✗ | 06/10/16 |
| MnP | ICSD | 191788 | F-43m (216) | ✗ | 2 | 20 | 3 | 0.0 | 0.028 | 0.137 | (0;000) | ✔ | 04/10/16 |
| AgNO3 | ICSD | 374 | R3c (161) | ✗ | 10 | 68 | 3 | 1.7072 | 1.921 | 0.000 | (0;000) | ✗ | 06/10/16 |
| C | COD | 9012593 | R-3m (166) | ✔ | 10 | 40 | 3 | 4.5247 | 5.260 | 0.000 | (0;000) | ✗ | 22/03/17 |
| C | COD | 9012594 | R-3m (166) | ✔ | 14 | 56 | 3 | 4.4247 | 5.344 | 0.000 | (0;000) | ✗ | 22/03/17 |
| BaSe3 | ICSD | 16359 | P-42_1m (113) | ✗ | 8 | 56 | 1 | 0.9646 | 1.065 | 0.000 | (0;000) | ✗ | 06/10/16 |
| TaAgO3 | ICSD | 40830 | R3c (161) | ✗ | 10 | 84 | 3 | 2.0218 | 2.039 | 0.000 | (0;000) | ✗ | 06/10/16 |
| YClO | COD | 9009190 | P4/nmm (129) | ✔ | 6 | 48 | 3 | 4.19 | 4.190 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cl2 | COD | 9013120 | Cmce (64) | ✔ | 4 | 28 | 1 | 2.5394 | 2.567 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Sc7CoI12 | ICSD | 202109 | R-3 (148) | ✔ | 20 | 178 | 3 | 0.0753 | 0.150 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CO | ICSD | 40937 | R3c (161) | ✗ | 16 | 80 | 1 | 5.0941 | 5.145 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CuI | ICSD | 24772 | P6_3mc (186) | ✗ | 4 | 36 | 3 | 0.9338 | 0.934 | 0.000 | (0;000) | ✗ | 06/10/16 |
| ScCl | COD | 4343683 | R-3m (166) | ✔ | 4 | 36 | 2 | 0.0 | 0.004 | 0.709 | (0;000) | ✗ | 27/01/17 |
| AlAs | ICSD | 67771 | P6_3mc (186) | ✗ | 4 | 16 | 3 | 1.599 | 1.705 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CuI | ICSD | 84217 | P3m1 (156) | ✗ | 4 | 36 | 2 | 1.3365 | 1.337 | 0.000 | (0;000) | ✗ | 06/10/16 |
| AsI3 | ICSD | 23003 | R-3 (148) | ✔ | 8 | 52 | 1 | 1.9506 | 2.019 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Pb2O3 | ICSD | 36243 | P2_1/m (11) | ✔ | 10 | 92 | 3 | 0.0 | 0.344 | 0.804 | (0;000) | ✔ | 27/01/17 |
| YAgSn | ICSD | 416375 | P6_3mc (186) | ✗ | 6 | 72 | 3 | 0.0 | 0.000 | 0.211 | (0;000) | ✔ | 06/10/16 |
| Zr6Sb2Pt | ICSD | 157366 | P-62m (189) | ✗ | 9 | 44 | 3 | 0.0 | 0.000 | 0.847 | (0;000) | ✔ | 06/10/16 |
| NbCr2 | ICSD | 626382 | P6_3/mmc (194) | ✔ | 12 | 164 | 3 | 0.0 | 0.003 | 0.623 | (0;000) | ✗ | 22/03/17 |
| CsCrI3 | ICSD | 23382 | Pbcn (60) | ✔ | 20 | 176 | 1 | 0.0 | 0.008 | 0.457 | (0;000) | ✗ | 22/03/17 |
| TeRhCl | ICSD | 56853 | C2/m (12) | ✔ | 6 | 60 | 2 | 0.7288 | 0.732 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cr2P | COD | 1008867 | Imm2 (44) | ✗ | 18 | 198 | 3 | 28.0232 | 0.005 | 1.000 | (0;000) | ✗ | 22/03/17 |
| O2 | ICSD | 92775 | Cmcm (63) | ✔ | 2 | 12 | 1 | 0.0 | 0.025 | 0.339 | (0;000) | ✗ | 27/01/17 |
| TaCr2 | COD | 1527318 | P6_3/mmc (194) | ✔ | 12 | 164 | 3 | 0.0 | 0.004 | 0.659 | (0;000) | ✗ | 22/03/17 |
| SiPtSe | ICSD | 649595 | P2_1ab (29) | ✗ | 12 | 80 | 3 | 0.661 | 0.803 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ag2GeS3 | ICSD | 41711 | Cmc2_1 (36) | ✗ | 12 | 88 | 3 | 0.1033 | 0.103 | 0.000 | (0;000) | ✔ | 28/11/16 |
| Ag2HgI4 | ICSD | 150343 | I-4 (82) | ✗ | 7 | 62 | 3 | 1.0055 | 1.006 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SbRhS | ICSD | 650233 | P2_13 (198) | ✗ | 12 | 112 | 3 | 1.0306 | 1.277 | 0.000 | (0;000) | ✗ | 06/10/16 |
| TlCr3S5 | ICSD | 626645 | C2/m (12) | ✔ | 18 | 170 | 3 | 0.0 | 0.003 | 0.729 | (0;000) | ✗ | 22/03/17 |
| YCl | ICSD | 30708 | R-3m (166) | ✔ | 4 | 36 | 2 | 0.0 | 0.026 | 0.395 | (0;000) | ✗ | 27/01/17 |
| TlCl | COD | 9008794 | Pm-3m (221) | ✔ | 2 | 20 | 1 | 1.6046 | 1.903 | 0.000 | (0;000) | ✗ | 27/01/17 |
| YCr4(CuO4)3 | ICSD | 248615 | Im3 (204) | ✔ | 20 | 172 | 3 | 0.0 | 0.004 | 0.257 | (0;000) | ✗ | 22/03/17 |
| Cr5Si3 | COD | 1527284 | I4/mcm (140) | ✔ | 16 | 164 | 3 | 0.0 | 0.003 | 0.582 | (0;000) | ✗ | 22/03/17 |
| Cs2NaCrF6 | ICSD | 9002 | R-3m (166) | ✔ | 20 | 166 | 1 | 0.0 | 0.001 | 0.559 | (0;000) | ✗ | 22/03/17 |
| Ag2HgI4 | ICSD | 25592 | I-4 (82) | ✗ | 7 | 62 | 3 | 1.0077 | 1.008 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SrCrF4 | ICSD | 9929 | I4/mcm (140) | ✔ | 12 | 104 | 1 | 0.0 | 0.001 | 0.196 | (0;000) | ✗ | 22/03/17 |
| Li2CrF6 | COD | 1525286 | P2_1/c (14) | ✔ | 18 | 124 | 1 | 0.0 | 0.018 | 0.019 | (0;000) | ✗ | 22/03/17 |
| SbRhSe | ICSD | 650254 | P2_13 (198) | ✗ | 12 | 112 | 3 | 3.6539 | 1.142 | 1.000 | (0;000) | ✗ | 06/10/16 |
| CrI2 | ICSD | 4073 | C2/m (12) | ✔ | 3 | 28 | 2 | 0.0 | 0.048 | 0.337 | (0;000) | ✗ | 22/03/17 |
| K3MnCrO8 | ICSD | 26803 | R3m (160) | ✗ | 13 | 104 | 1 | 0.6011 | 0.635 | 0.000 | (0;000) | ✗ | 22/03/17 |
| RbLiCrO4 | ICSD | 72549 | P31c (159) | ✗ | 14 | 100 | 1 | 0.0 | 0.022 | 0.177 | (0;000) | ✔ | 22/03/17 |
| RbLiCrO4 | COD | 2100905 | P31c (159) | ✗ | 14 | 100 | 1 | 3.1623 | 3.225 | 0.000 | (0;000) | ✗ | 22/03/17 |
| RbLiCrO4 | COD | 2100906 | P6_3 (173) | ✗ | 14 | 100 | 1 | 3.3493 | 3.409 | 0.000 | (0;000) | ✗ | 22/03/17 |
| TlCl | ICSD | 61518 | Fm-3m (225) | ✔ | 2 | 20 | 1 | 1.994 | 1.994 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Ag2HgI4 | ICSD | 6069 | I-4 (82) | ✗ | 7 | 62 | 3 | 1.0269 | 1.027 | 0.000 | (0;000) | ✗ | 06/10/16 |
| B6P | ICSD | 615157 | R-3m (166) | ✔ | 14 | 46 | 3 | 2.3732 | 2.493 | 0.000 | (0;000) | ✗ | 05/01/17 |
| AsRh | ICSD | 42572 | Pmnb (62) | ✔ | 8 | 88 | 3 | 0.0 | 0.044 | 0.380 | (0;000) | ✗ | 06/10/16 |
| Cs3NaPb4 | ICSD | 411893 | Cmcm (63) | ✔ | 16 | 184 | 1 | 0.3916 | 0.653 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Ag2TeS3 | ICSD | 85135 | Cc (9) | ✗ | 12 | 92 | 3 | 1.0746 | 1.075 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ti2CrO5 | COD | 2002414 | C2/c (15) | ✔ | 16 | 136 | 3 | 0.0 | 0.004 | 0.425 | (0;000) | ✗ | 22/03/17 |
| Ta2CrO6 | COD | 1001091 | P4_2/mnm (136) | ✔ | 18 | 152 | 3 | 0.0 | 0.003 | 0.221 | (0;000) | ✗ | 22/03/17 |
| Tl3SbS3 | ICSD | 48133 | R3m (160) | ✗ | 7 | 62 | 3 | 1.2263 | 1.230 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Tl3SbS3 | ICSD | 603664 | R3m (160) | ✗ | 7 | 62 | 2 | 1.0866 | 0.290 | 1.000 | (0;000) | ✗ | 06/10/16 |
| Cs2NbCuSe4 | ICSD | 84306 | Fddd (70) | ✔ | 16 | 132 | 1 | 1.6663 | 2.025 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Ag3SI | ICSD | 159858 | R3 (146) | ✗ | 5 | 46 | 3 | 0.4293 | 0.829 | 0.000 | (0;000) | ✔ | 06/10/16 |
| Cs2NaMnF6 | ICSD | 37006 | R-3m (166) | ✔ | 20 | 168 | 1 | 0.143 | 0.040 | 1.000 | (0;000) | ✗ | 22/03/17 |
| TaTl3S4 | ICSD | 16571 | I-43m (217) | ✗ | 8 | 76 | 1 | 1.8689 | 2.059 | 0.000 | (0;000) | ✗ | 06/10/16 |
| TaTl3S4 | ICSD | 600247 | I-43m (217) | ✗ | 8 | 76 | 1 | 1.8678 | 2.058 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Cs2NaVF6 | ICSD | 108910 | R-3m (166) | ✔ | 20 | 164 | 1 | 0.7701 | 0.008 | 1.000 | (0;000) | ✗ | 22/03/17 |