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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▹ dim | ▹ gap | ▴ dir. gap | ▹ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NaMgAs | COD | 9008321 | P4/nmm (129) | ✔ | 6 | 48 | 1 | 0.9367 | 0.937 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Cd(GaTe2)2 | ICSD | 656264 | I-4 (82) | ✗ | 7 | 62 | 3 | 0.9368 | 0.937 | 0.000 | (0;000) | ✗ | 06/10/16 |
| In5Se5Cl | ICSD | 414220 | P2_1/m (11) | ✔ | 22 | 204 | 3 | 0.8819 | 0.937 | 0.000 | (0;000) | ✗ | 07/08/17 |
| MgCu2SiSe4 | ICSD | 425556 | Pmn2_1 (31) | ✗ | 16 | 120 | 3 | 0.9391 | 0.939 | 0.000 | (0;000) | ✗ | 22/03/17 |
| NaCuO2 | COD | 1529687 | C2/m (12) | ✔ | 4 | 32 | 2 | 0.5401 | 0.941 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Rb2Pd(IBr2)2 | ICSD | 412835 | I4/mmm (139) | ✔ | 9 | 78 | 1 | 0.6102 | 0.941 | 0.000 | (0;000) | ✗ | 02/02/17 |
| OsCl4O | ICSD | 417247 | P2_1/c (14) | ✔ | 24 | 200 | 1 | 0.926 | 0.942 | 0.000 | (0;000) | ✗ | 04/08/17 |
| CI4 | ICSD | 30789 | I-42m (121) | ✗ | 5 | 32 | 1 | 0.9413 | 0.943 | 0.000 | (0;000) | ✗ | 06/10/16 |
| As2Ir | COD | 9009907 | P2_1/c (14) | ✔ | 12 | 108 | 3 | 0.92 | 0.945 | 0.000 | (0;000) | ✗ | 30/01/17 |
| PdBr2 | ICSD | 27443 | C2/c (15) | ✔ | 6 | 64 | 1 | 0.509 | 0.945 | 0.000 | (0;000) | ✗ | 27/01/17 |
| VSbRu | ICSD | 107124 | F-43m (216) | ✗ | 3 | 34 | 3 | 0.1798 | 0.946 | 0.000 | (0;000) | ✔ | 15/02/17 |
| NaAs | ICSD | 182159 | P2_1/c (14) | ✔ | 16 | 112 | 1 | 0.8758 | 0.946 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Ba2NF | ICSD | 262049 | R-3m (166) | ✔ | 4 | 32 | 1 | 0.9466 | 0.947 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Rb3NiF7 | COD | 1531513 | P4/mbm (127) | ✔ | 22 | 172 | 1 | 0.9467 | 0.947 | 0.000 | (0;000) | ✗ | 04/08/17 |
| BiI3 | COD | 1010622 | P-3 (147) | ✔ | 24 | 216 | 2 | 0.947 | 0.947 | 0.000 | (0;000) | ✗ | 04/08/17 |
| ZnSnP2 | ICSD | 648168 | I-42d (122) | ✗ | 8 | 72 | 3 | 0.9472 | 0.947 | 0.000 | (0;000) | ✗ | 15/02/17 |
| KAuBr4 | COD | 2008114 | P2_1/c (14) | ✔ | 24 | 192 | 1 | 0.9514 | 0.951 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Bi2SO2 | ICSD | 29451 | Pnnm (58) | ✔ | 10 | 96 | 3 | 0.5844 | 0.953 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ca3N2 | ICSD | 419865 | R-3c (167) | ✔ | 10 | 80 | 1 | 0.792 | 0.955 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SrLiP | ICSD | 56443 | P-6m2 (187) | ✗ | 3 | 18 | 1 | 0.3973 | 0.955 | 0.000 | (0;000) | ✔ | 06/10/16 |
| CuAgS | ICSD | 251148 | Ccm2_1 (36) | ✗ | 6 | 56 | 3 | 0.6906 | 0.956 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ba2PCl | ICSD | 28134 | R-3m (166) | ✔ | 4 | 32 | 1 | 0.9165 | 0.956 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Rb2PdCl6 | COD | 1010889 | Fm-3m (225) | ✔ | 9 | 78 | 1 | 0.9163 | 0.957 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CdGeP2 | ICSD | 100467 | I-42d (122) | ✗ | 8 | 52 | 3 | 0.9575 | 0.958 | 0.000 | (0;000) | ✗ | 07/10/16 |
| Tl2Sn(AsS3)2 | COD | 9012866 | P-3 (147) | ✔ | 11 | 86 | 2 | 0.9286 | 0.958 | 0.000 | (0;000) | ✗ | 30/01/17 |
| InSn2I5 | ICSD | 151996 | I4/mcm (140) | ✔ | 16 | 152 | 3 | 0.9578 | 0.958 | 0.000 | (0;000) | ✗ | 02/02/17 |
| ZrPbS3 | ICSD | 2439 | Pnma (62) | ✔ | 20 | 144 | 3 | 0.958 | 0.958 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cd(GaTe2)2 | ICSD | 25646 | I-4 (82) | ✗ | 7 | 62 | 3 | 0.959 | 0.959 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CuI | ICSD | 157431 | F-43m (216) | ✗ | 2 | 18 | 3 | 0.9584 | 0.959 | 0.000 | (0;000) | ✗ | 06/10/16 |
| FeCO3 | COD | 9015260 | R-3c (167) | ✔ | 10 | 60 | 3 | 0.8678 | 0.959 | 0.000 | (0;000) | ✗ | 27/01/17 |
| PdS2 | COD | 2310589 | Pbca (61) | ✔ | 12 | 120 | 2 | 0.0 | 0.960 | 0.076 | (0;000) | ✗ | 02/02/17 |
| Rb2Sn2O3 | ICSD | 24816 | R-3m (166) | ✔ | 7 | 64 | 2 | 0.9604 | 0.960 | 0.000 | (0;000) | ✗ | 27/01/17 |
| TlSbO3 | ICSD | 77329 | R-3 (148) | ✔ | 10 | 72 | 3 | 0.8714 | 0.960 | 0.000 | (0;000) | ✗ | 29/03/17 |
| Ga2HgSe4 | ICSD | 188545 | I-4 (82) | ✗ | 7 | 62 | 3 | 0.9606 | 0.961 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ga2HgSe4 | ICSD | 290392 | I-4 (82) | ✗ | 7 | 62 | 3 | 0.9606 | 0.961 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Cs2PtBr6 | ICSD | 77381 | Fm-3m (225) | ✔ | 9 | 70 | 1 | 0.9269 | 0.961 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2GeAs2 | COD | 1008520 | Ibam (72) | ✔ | 10 | 64 | 1 | 0.8312 | 0.962 | 0.000 | (0;000) | ✗ | 30/01/17 |
| PbS | ICSD | 183241 | Pmnb (62) | ✔ | 8 | 80 | 2 | 0.9413 | 0.962 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaLiP | ICSD | 416890 | P6_3/mmc (194) | ✔ | 6 | 36 | 1 | 0.9216 | 0.963 | 0.000 | (0;000) | ✗ | 05/01/17 |
| K4CdP2 | ICSD | 61084 | R-3m (166) | ✔ | 7 | 58 | 1 | 0.89 | 0.963 | 0.000 | (0;000) | ✗ | 02/02/17 |
| NaMgSb | COD | 9008323 | P4/nmm (129) | ✔ | 6 | 48 | 1 | 0.8715 | 0.964 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SiO2 | COD | 4124082 | Pcca (54) | ✔ | 24 | 128 | 3 | 0.9643 | 0.964 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Au2S | COD | 1510461 | Pn-3m (224) | ✔ | 6 | 56 | 3 | 0.9644 | 0.964 | 0.000 | (0;000) | ✗ | 05/01/17 |
| K2SbAu | ICSD | 380340 | Cmcm (63) | ✔ | 8 | 68 | 1 | 0.863 | 0.965 | 0.000 | (0;000) | ✗ | 02/02/17 |
| K2Ag2SnSe4 | ICSD | 90119 | P2/c (13) | ✔ | 18 | 156 | 2 | 0.9661 | 0.966 | 0.000 | (0;000) | ✗ | 30/01/17 |
| PbS | ICSD | 183243 | R3m (160) | ✗ | 2 | 20 | 2 | 0.9607 | 0.966 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SrZrS3 | ICSD | 23287 | Pnma (62) | ✔ | 20 | 128 | 3 | 0.9675 | 0.968 | 0.000 | (0;000) | ✗ | 02/02/17 |
| LiBeB | ICSD | 191999 | Im2m (44) | ✗ | 12 | 40 | 2 | 0.486 | 0.968 | 0.000 | (0;000) | ✔ | 06/10/16 |
| Sr2GaCuSO3 | ICSD | 83630 | P4/nmm (129) | ✔ | 16 | 136 | 1 | 0.9682 | 0.968 | 0.000 | (0;000) | ✗ | 02/02/17 |
| SiAs | ICSD | 153457 | C2/m (12) | ✔ | 12 | 54 | 3 | 0.8022 | 0.969 | 0.000 | (0;000) | ✗ | 30/01/17 |
| PdI2 | ICSD | 23169 | Pnnm (58) | ✔ | 6 | 64 | 1 | 0.6718 | 0.969 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Tl2PAuS4 | ICSD | 85680 | P2_1/m (11) | ✔ | 16 | 132 | 2 | 0.9005 | 0.970 | 0.000 | (0;000) | ✗ | 02/02/17 |
| CoCuO2 | COD | 1008152 | R-3m (166) | ✔ | 4 | 40 | 3 | 0.695 | 0.971 | 0.000 | (0;000) | ✗ | 27/01/17 |
| RuS2 | COD | 9016356 | Pa3 (205) | ✔ | 12 | 112 | 3 | 0.7339 | 0.971 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Nb3Sb2Te5 | ICSD | 417101 | I-43m (217) | ✗ | 20 | 158 | 3 | 0.7725 | 0.972 | 0.000 | (0;000) | ✗ | 29/03/17 |
| Cs2Te2Pt | ICSD | 627076 | Immm (71) | ✔ | 5 | 40 | 1 | 0.7283 | 0.972 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Nb(SeBr)2 | COD | 4031460 | P-1 (2) | ✔ | 10 | 78 | 2 | 0.919 | 0.973 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Te2Mo | COD | 9009147 | P6_3/mmc (194) | ✔ | 6 | 52 | 2 | 0.6746 | 0.974 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Rb3Ge4Au | COD | 1510175 | Pmmn (59) | ✔ | 16 | 108 | 3 | 0.8011 | 0.975 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ba2BrN | ICSD | 262056 | R-3m (166) | ✔ | 4 | 32 | 1 | 0.9748 | 0.975 | 0.000 | (0;000) | ✗ | 05/01/17 |
| K2Sn2O3 | COD | 1527186 | R-3m (166) | ✔ | 7 | 64 | 2 | 0.9774 | 0.977 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CsK2Sb | ICSD | 53237 | Fm-3m (225) | ✔ | 4 | 32 | 1 | 0.9783 | 0.978 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Rb7NbAs4 | ICSD | 380111 | Pmn2_1 (31) | ✗ | 24 | 192 | 1 | 0.8901 | 0.979 | 0.000 | (0;000) | ✗ | 04/08/17 |
| BaS3 | COD | 1010269 | P2_12_12 (18) | ✗ | 16 | 112 | 3 | 0.8913 | 0.979 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Bi2S3 | ICSD | 153946 | Pmnb (62) | ✔ | 20 | 112 | 2 | 0.9478 | 0.980 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Sb2Os | COD | 9012562 | Pnnm (58) | ✔ | 6 | 52 | 3 | 0.3674 | 0.980 | 0.000 | (0;000) | ✗ | 27/01/17 |
| P2Os | COD | 9012560 | Pnnm (58) | ✔ | 6 | 52 | 3 | 0.6977 | 0.981 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Ba4NaAuO8 | COD | 2002622 | I4/mmm (139) | ✔ | 14 | 108 | 1 | 0.863 | 0.981 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Ca2ZnN2 | COD | 1005002 | I4/mmm (139) | ✔ | 5 | 42 | 1 | 0.7565 | 0.981 | 0.000 | (0;000) | ✗ | 27/01/17 |
| PbO | ICSD | 99777 | P1 (1) | ✗ | 8 | 80 | 2 | 0.9824 | 0.982 | 0.000 | (0;000) | ✗ | 06/10/16 |
| K2PbO3 | ICSD | 22063 | Cmc2_1 (36) | ✗ | 12 | 100 | 1 | 0.9829 | 0.983 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ca3VN3 | COD | 1005013 | Cmcm (63) | ✔ | 14 | 116 | 1 | 0.6765 | 0.984 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Cs2Ni3S4 | ICSD | 63010 | P6_3/mmc (194) | ✔ | 18 | 144 | 1 | 0.8774 | 0.984 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Rh2O3 | ICSD | 647369 | R-3c (167) | ✔ | 10 | 104 | 3 | 0.7851 | 0.985 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cd(InSe2)2 | ICSD | 620044 | I-42m (121) | ✗ | 7 | 62 | 3 | 0.9858 | 0.986 | 0.000 | (0;000) | ✗ | 15/02/17 |
| Ca4Sb2O | COD | 7221475 | I4/mmm (139) | ✔ | 7 | 56 | 1 | 0.7252 | 0.988 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Ca(ZnP)2 | COD | 7221217 | P-3m1 (164) | ✔ | 5 | 44 | 2 | 0.8628 | 0.990 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Sb2Os | ICSD | 42611 | Pmnn (58) | ✔ | 6 | 52 | 3 | 0.4307 | 0.991 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Pb4SeBr6 | ICSD | 21039 | Imm2 (44) | ✗ | 11 | 104 | 3 | 0.9075 | 0.993 | 0.000 | (0;000) | ✗ | 06/10/16 |
| RbBa4Sb3O | ICSD | 415036 | I4/mcm (140) | ✔ | 18 | 140 | 1 | 0.8848 | 0.993 | 0.000 | (0;000) | ✗ | 02/02/17 |
| KClO3 | ICSD | 9483 | R3m (160) | ✗ | 5 | 34 | 2 | 0.924 | 0.993 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaCN2 | ICSD | 75041 | R-3c (167) | ✔ | 24 | 144 | 1 | 0.723 | 0.994 | 0.000 | (0;000) | ✗ | 04/08/17 |
| MgF2 | ICSD | 51242 | Cm2m (38) | ✗ | 3 | 24 | 1 | 0.86 | 0.994 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SrLiAs | COD | 4335613 | Pnma (62) | ✔ | 12 | 72 | 1 | 0.996 | 0.996 | 0.000 | (0;000) | ✗ | 30/01/17 |
| Ta(ICl)2 | ICSD | 69688 | Immm (71) | ✔ | 10 | 82 | 1 | 0.9886 | 0.996 | 0.000 | (0;000) | ✗ | 02/02/17 |
| AuCN | ICSD | 165173 | P6mm (183) | ✗ | 3 | 20 | 3 | 0.0 | 0.997 | 0.042 | (0;000) | ✔ | 06/10/16 |
| TePIr | ICSD | 601289 | Pbca (61) | ✔ | 24 | 224 | 2 | 0.7269 | 0.998 | 0.000 | (0;000) | ✗ | 04/08/17 |
| AuCN | ICSD | 85782 | P6mm (183) | ✗ | 3 | 20 | 3 | 0.0 | 0.999 | 0.053 | (0;000) | ✔ | 06/10/16 |
| Ba2NCl | ICSD | 262051 | R-3m (166) | ✔ | 4 | 32 | 1 | 0.9986 | 0.999 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Cs3Sb | ICSD | 53243 | Fm-3m (225) | ✔ | 4 | 32 | 1 | 0.8638 | 0.999 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Hf3N4 | ICSD | 97997 | I-43d (220) | ✗ | 14 | 112 | 3 | 0.9972 | 0.999 | 0.000 | (0;000) | ✗ | 15/02/17 |
| K2Sn2O3 | ICSD | 40463 | I2_13 (199) | ✗ | 14 | 128 | 3 | 0.9897 | 0.999 | 0.000 | (0;000) | ✗ | 29/03/17 |
| P2Pd2O7 | ICSD | 415239 | C2/c (15) | ✔ | 22 | 176 | 3 | 0.9739 | 1.000 | 0.000 | (0;000) | ✗ | 07/08/17 |
| Ta(TeBr3)2 | ICSD | 401905 | P-1 (2) | ✔ | 18 | 134 | 2 | 0.9582 | 1.001 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ag3SI | ICSD | 26450 | R3 (146) | ✗ | 5 | 46 | 3 | 0.4408 | 1.001 | 0.000 | (0;000) | ✔ | 28/11/16 |
| AlCuTe2 | ICSD | 165742 | I-42d (122) | ✗ | 8 | 52 | 3 | 1.002 | 1.002 | 0.000 | (0;000) | ✗ | 07/10/16 |
| Na3AlAs2 | ICSD | 63149 | Ibam (72) | ✔ | 12 | 80 | 1 | 0.9112 | 1.002 | 0.000 | (0;000) | ✗ | 30/01/17 |
| PbS | ICSD | 68701 | Cm2e (39) | ✗ | 4 | 40 | 2 | 1.0016 | 1.003 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Te6IrBr3 | ICSD | 423673 | R-3c (167) | ✔ | 20 | 148 | 3 | 0.729 | 1.004 | 0.000 | (0;000) | ✗ | 02/02/17 |
| MgF2 | ICSD | 51243 | P-1 (2) | ✔ | 6 | 48 | 1 | 0.7823 | 1.004 | 0.000 | (0;000) | ✗ | 06/10/16 |