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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▴ dim | ▹ gap | ▹ dir. gap | ▹ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| BPS4 | ICSD | 24618 | I222 (23) | ✗ | 6 | 32 | 1 | 1.1178 | 1.383 | 0.000 | (0;000) | ✗ | 06/10/16 |
| LiAuF6 | ICSD | 165209 | R-3 (148) | ✔ | 8 | 56 | 1 | 2.5517 | 2.557 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BNCl2 | ICSD | 27255 | R3 (146) | ✗ | 12 | 66 | 1 | 2.3231 | 2.367 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BNCl2 | ICSD | 14276 | R3 (146) | ✗ | 12 | 66 | 1 | 2.3764 | 2.454 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaBi2 | ICSD | 659277 | Cmcm (63) | ✔ | 6 | 80 | 1 | 0.0 | 0.032 | 0.360 | (0;110) | ✗ | 05/01/17 |
| BNCl2 | ICSD | 28168 | R3 (146) | ✗ | 12 | 66 | 1 | 2.288 | 2.326 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaMnO3 | ICSD | 89995 | Cmc2_1 (36) | ✗ | 10 | 86 | 1 | 0.0 | 0.000 | 0.358 | ? | ✗ | 06/10/16 |
| LiBeSb | ICSD | 100114 | P6_3mc (186) | ✗ | 6 | 24 | 1 | 0.477 | 0.920 | 0.000 | (0;000) | ✔ | 06/10/16 |
| Rb3AuO | COD | 1510260 | Pm-3m (221) | ✔ | 5 | 44 | 1 | 0.0 | 0.154 | 0.053 | (0;000) | ✗ | 05/01/17 |
| RbAu | COD | 1517938 | Pm-3m (221) | ✔ | 2 | 20 | 1 | 0.1979 | 1.158 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BrCl | ICSD | 424850 | Cmc2_1 (36) | ✗ | 4 | 28 | 1 | 1.895 | 1.911 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Bi2O3 | ICSD | 168811 | Fd-3m (227) | ✔ | 20 | 112 | 1 | 2.1934 | 2.260 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ba2Mg(BO3)2 | ICSD | 75986 | R-3m (166) | ✔ | 11 | 72 | 1 | 4.8916 | 4.892 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BaB2F8 | COD | 2016138 | C2/m (12) | ✔ | 11 | 72 | 1 | 8.347 | 8.354 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BaMnO3 | ICSD | 24129 | Ccmm (63) | ✔ | 10 | 86 | 1 | 0.0 | 0.000 | 0.352 | (0;000) | ✗ | 06/10/16 |
| Ba2H3Br | ICSD | 415127 | P-3m1 (164) | ✔ | 6 | 30 | 1 | 2.0033 | 2.374 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ba2CaMoO6 | ICSD | 45317 | Fm-3m (225) | ✔ | 10 | 80 | 1 | 2.1405 | 2.212 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ba2CaOsO6 | ICSD | 171988 | Fm-3m (225) | ✔ | 10 | 82 | 1 | 0.0 | 0.000 | 0.191 | (0;000) | ✗ | 05/01/17 |
| CaAg | COD | 1509163 | Cmcm (63) | ✔ | 4 | 42 | 1 | 0.0 | 0.000 | 0.626 | (0;000) | ✗ | 05/01/17 |
| BaMnO3 | ICSD | 23873 | Ccmm (63) | ✔ | 10 | 86 | 1 | 0.0 | 0.000 | 0.352 | (0;000) | ✗ | 06/10/16 |
| BaLiP | ICSD | 56444 | P-6m2 (187) | ✗ | 3 | 18 | 1 | 0.6342 | 0.634 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ba2H3Cl | ICSD | 416893 | P-3m1 (164) | ✔ | 6 | 30 | 1 | 2.1081 | 2.626 | 0.000 | (0;000) | ✗ | 05/01/17 |
| LiI | ICSD | 414242 | P6_3mc (186) | ✗ | 4 | 20 | 1 | 4.1367 | 4.137 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaMnO3 | ICSD | 89996 | Ccm2_1 (36) | ✗ | 10 | 86 | 1 | 0.0 | 0.000 | 0.355 | (1;100) | ✔ | 05/12/16 |
| BrF3 | ICSD | 31689 | Ccm2_1 (36) | ✗ | 8 | 56 | 1 | 2.3987 | 2.540 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaNiO3 | ICSD | 15761 | Ccm2_1 (36) | ✗ | 10 | 76 | 1 | 1.009 | 1.179 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CO2 | ICSD | 188893 | Cmce (64) | ✔ | 6 | 32 | 1 | 0.8836 | 1.332 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BrF5 | ICSD | 31690 | Ccm2_1 (36) | ✗ | 12 | 84 | 1 | 4.0507 | 4.134 | 0.000 | (0;000) | ✗ | 06/10/16 |
| PI3 | ICSD | 311 | P2_1 (4) | ✗ | 8 | 52 | 1 | 1.8955 | 1.899 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ba2ZnF6 | ICSD | 21054 | I4/mmm (139) | ✔ | 9 | 74 | 1 | 4.9269 | 5.772 | 0.000 | (0;000) | ✗ | 05/01/17 |
| TiI3 | ICSD | 422870 | Cm2m (38) | ✗ | 8 | 66 | 1 | 0.0 | 0.009 | 0.345 | (0;000) | ✔ | 06/10/16 |
| IBr | ICSD | 22120 | Cmc2_1 (36) | ✗ | 4 | 28 | 1 | 1.2772 | 1.287 | 0.000 | (0;000) | ✗ | 06/10/16 |
| ZrI3 | ICSD | 74648 | Cm2m (38) | ✗ | 8 | 66 | 1 | 0.0 | 0.085 | 0.322 | (0;000) | ✔ | 06/10/16 |
| BaVS3 | ICSD | 63229 | Ccm2_1 (36) | ✗ | 10 | 82 | 1 | 0.0 | 0.000 | 0.538 | ? | ✗ | 06/10/16 |
| SnI4 | ICSD | 18010 | P-43m (215) | ✗ | 5 | 42 | 1 | 0.8791 | 0.882 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaVS3 | ICSD | 154182 | Ccm2_1 (36) | ✗ | 10 | 82 | 1 | 0.0 | 0.000 | 0.545 | (0;011) | ✔ | 05/12/16 |
| BaVS3 | ICSD | 52692 | Ccm2_1 (36) | ✗ | 10 | 82 | 1 | 0.0 | 0.000 | 0.497 | ? | ✗ | 06/10/16 |
| BaVS3 | ICSD | 154184 | Cm (8) | ✗ | 10 | 82 | 1 | 0.0 | 0.002 | 0.581 | ? | ✗ | 06/10/16 |
| BaAs3 | ICSD | 86402 | C2/m (12) | ✔ | 8 | 50 | 1 | 0.0 | 0.032 | 0.224 | (1;001) | ✔ | 30/01/17 |
| Sr5Bi3 | ICSD | 41838 | P6_3/mcm (193) | ✔ | 16 | 130 | 1 | 0.0 | 0.000 | 0.580 | (1;000) | ✗ | 06/10/16 |
| BaCO3 | ICSD | 158390 | R3m (160) | ✗ | 5 | 32 | 1 | 3.7237 | 3.789 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaMoO | ICSD | 187218 | P1 (1) | ✗ | 12 | 120 | 1 | 0.0 | 0.008 | 0.783 | (1;000) | ✔ | 05/12/16 |
| AgCl | ICSD | 31108 | P4/mmm (123) | ✔ | 2 | 18 | 1 | 0.4513 | 0.682 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ba(BeN)2 | ICSD | 415304 | I4/mcm (140) | ✔ | 10 | 56 | 1 | 1.3639 | 1.449 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Bi8Te9 | ICSD | 106330 | R-3m (166) | ✔ | 17 | 94 | 1 | 0.0 | 0.033 | 0.669 | (0;111) | ✗ | 06/10/16 |
| BaHBr | COD | 9009158 | P4/nmm (129) | ✔ | 6 | 36 | 1 | 3.4293 | 3.429 | 0.000 | (0;000) | ✗ | 05/01/17 |
| PdBr2 | ICSD | 27443 | C2/c (15) | ✔ | 6 | 64 | 1 | 0.509 | 0.945 | 0.000 | (0;000) | ✗ | 27/01/17 |
| KBrO3 | ICSD | 47173 | R3m (160) | ✗ | 5 | 34 | 1 | 3.909 | 3.909 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaBr2 | ICSD | 14220 | Pmnn (58) | ✔ | 6 | 48 | 1 | 4.4866 | 4.487 | 0.000 | (0;000) | ✗ | 06/10/16 |
| KBrO3 | ICSD | 33663 | R3m (160) | ✗ | 5 | 34 | 1 | 3.1451 | 3.145 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SBr | ICSD | 37020 | Cc2e (41) | ✗ | 8 | 52 | 1 | 2.0962 | 2.254 | 0.000 | (0;000) | ✗ | 06/10/16 |
| RbBrO3 | ICSD | 74768 | R3m (160) | ✗ | 5 | 34 | 1 | 4.0343 | 4.035 | 0.000 | (0;000) | ✗ | 06/10/16 |
| KBrO3 | ICSD | 74767 | R3m (160) | ✗ | 5 | 34 | 1 | 3.8919 | 3.892 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaCrF6 | COD | 1525278 | R-3m (166) | ✔ | 8 | 66 | 1 | 0.0 | 0.000 | 0.174 | (0;000) | ✗ | 05/01/17 |
| SeBr | ICSD | 37019 | Cc2e (41) | ✗ | 8 | 52 | 1 | 1.6226 | 1.760 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ca3SiBr2 | ICSD | 89543 | P-6m2 (187) | ✗ | 6 | 48 | 1 | 0.0 | 0.004 | 0.331 | ? | ✗ | 06/10/16 |
| NbBr5 | ICSD | 409917 | P-1 (2) | ✔ | 12 | 96 | 1 | 0.1833 | 0.196 | 0.000 | (0;000) | ✗ | 06/10/16 |
| WBr6 | ICSD | 62048 | R-3 (148) | ✔ | 7 | 56 | 1 | 0.6302 | 0.630 | 0.000 | (0;000) | ✗ | 02/02/17 |
| Ca3SiBr2 | ICSD | 89542 | R3m (160) | ✗ | 6 | 48 | 1 | 0.0 | 0.004 | 0.425 | ? | ✗ | 06/10/16 |
| BaGeF6 | COD | 1010206 | R-3m (166) | ✔ | 8 | 56 | 1 | 6.4215 | 6.422 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ca3SiBr2 | ICSD | 89541 | R3m (160) | ✗ | 6 | 48 | 1 | 0.0 | 0.002 | 0.536 | (1;000) | ✔ | 05/12/16 |
| CO2 | ICSD | 110776 | Pnnm (58) | ✔ | 6 | 32 | 1 | 2.2578 | 3.149 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ca3SiBr2 | ICSD | 89544 | Cm (8) | ✗ | 6 | 48 | 1 | 0.0 | 0.003 | 0.511 | ? | ✗ | 06/10/16 |
| CS2 | ICSD | 15672 | Cmce (64) | ✔ | 6 | 32 | 1 | 0.3788 | 0.877 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CSe2 | ICSD | 60374 | Cmce (64) | ✔ | 6 | 32 | 1 | 1.8396 | 2.057 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaC2 | ICSD | 290834 | Cmcm (63) | ✔ | 6 | 36 | 1 | 0.0 | 0.051 | 0.065 | (0;000) | ✗ | 06/10/16 |
| CaC2 | ICSD | 66663 | P-1 (2) | ✔ | 6 | 36 | 1 | 2.4633 | 3.084 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaC2 | ICSD | 74665 | I4/mmm (139) | ✔ | 3 | 18 | 1 | 1.6401 | 2.615 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaMnPF | COD | 7203816 | P4/nmm (129) | ✔ | 8 | 74 | 1 | 0.0 | 0.000 | 0.850 | (0;001) | ✗ | 05/01/17 |
| CaGa | ICSD | 260641 | Ccmm (63) | ✔ | 4 | 46 | 1 | 0.0 | 0.000 | 0.830 | (0;000) | ✗ | 06/10/16 |
| CaGe | ICSD | 185653 | Cmcm (63) | ✔ | 4 | 28 | 1 | 0.0 | 0.031 | 0.197 | (0;110) | ✗ | 06/10/16 |
| CaP3 | ICSD | 74479 | P-1 (2) | ✔ | 8 | 50 | 1 | 0.0 | 0.016 | 0.024 | (1;010) | ✗ | 27/01/17 |
| CaSi | ICSD | 190659 | Cmcm (63) | ✔ | 4 | 28 | 1 | 0.0 | 0.007 | 0.172 | (1;000) | ✗ | 06/10/16 |
| K2Se3 | ICSD | 1264 | Ccm2_1 (36) | ✗ | 10 | 72 | 1 | 0.7025 | 0.851 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaSn | ICSD | 165193 | Cmcm (63) | ✔ | 4 | 48 | 1 | 0.0 | 0.065 | 0.315 | (0;110) | ✗ | 06/10/16 |
| CaGe2 | ICSD | 185655 | P6_3mc (186) | ✗ | 6 | 36 | 1 | 0.0 | 0.071 | 0.116 | (1;000) | ✔ | 04/10/16 |
| Li4CO4 | ICSD | 245389 | R3m (160) | ✗ | 9 | 40 | 1 | 1.9001 | 1.995 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaZn | ICSD | 184361 | Cmcm (63) | ✔ | 4 | 44 | 1 | 0.0 | 0.012 | 0.543 | (1;110) | ✗ | 27/01/17 |
| CaZn | ICSD | 58944 | Ccmm (63) | ✔ | 4 | 44 | 1 | 0.0 | 0.019 | 0.538 | (0;110) | ✗ | 06/10/16 |
| Ca3Hg | ICSD | 58903 | Pm-3m (221) | ✔ | 4 | 42 | 1 | 0.0 | 0.000 | 0.492 | (1;000) | ✗ | 27/01/17 |
| Ca3Zn | ICSD | 184359 | Cmcm (63) | ✔ | 8 | 84 | 1 | 0.0 | 0.002 | 0.471 | (1;110) | ✗ | 02/02/17 |
| C(ClF)2 | ICSD | 33948 | F2dd (43) | ✗ | 10 | 64 | 1 | 5.7375 | 5.742 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Li2S | ICSD | 91283 | P2_1nb (33) | ✗ | 12 | 48 | 1 | 2.808 | 3.650 | 0.000 | (0;000) | ✗ | 06/10/16 |
| KCN | ICSD | 27350 | Cm (8) | ✗ | 3 | 18 | 1 | 4.9473 | 5.716 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Li2Si | ICSD | 24146 | C2/m (12) | ✔ | 6 | 20 | 1 | 0.0 | 0.011 | 0.500 | (1;001) | ✔ | 27/01/17 |
| KCN | ICSD | 27352 | Cm (8) | ✗ | 3 | 18 | 1 | 5.6021 | 6.193 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Li8Pb3 | ICSD | 15694 | R-3m (166) | ✔ | 11 | 66 | 1 | 0.0 | 0.155 | 0.632 | (1;111) | ✔ | 06/10/16 |
| Na4CO4 | ICSD | 245406 | P-43m (215) | ✗ | 9 | 64 | 1 | 2.7579 | 3.161 | 0.000 | (0;000) | ✗ | 06/10/16 |
| InCl | ICSD | 2430 | Cmcm (63) | ✔ | 4 | 40 | 1 | 1.443 | 1.529 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CF4 | ICSD | 2848 | C2/c (15) | ✔ | 10 | 64 | 1 | 9.4116 | 9.472 | 0.000 | (0;000) | ✗ | 06/10/16 |
| TlCl | ICSD | 109143 | Cmcm (63) | ✔ | 4 | 40 | 1 | 2.1142 | 2.114 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CrCl2 | ICSD | 15467 | Pmnn (58) | ✔ | 6 | 56 | 1 | 0.0 | 0.015 | 0.396 | (0;000) | ✗ | 06/10/16 |
| MgP4 | ICSD | 113 | P2_1/c (14) | ✔ | 10 | 60 | 1 | 0.6744 | 0.674 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ba | ICSD | 109031 | P4/mmm (123) | ✔ | 1 | 10 | 1 | 0.0 | 0.004 | 0.524 | (0;000) | ✗ | 05/01/17 |
| CSO | ICSD | 33540 | R3m (160) | ✗ | 3 | 16 | 1 | 4.804 | 4.970 | 0.000 | (0;000) | ✗ | 06/10/16 |
| PdCl2 | ICSD | 30209 | Pmnn (58) | ✔ | 6 | 48 | 1 | 0.7678 | 1.190 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Rb4CO4 | ICSD | 245430 | R3m (160) | ✗ | 9 | 64 | 1 | 0.472 | 0.532 | 0.000 | (0;000) | ✔ | 06/10/16 |
| PtCl2 | ICSD | 44512 | Pnnm (58) | ✔ | 6 | 48 | 1 | 0.946 | 1.300 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiAuC2 | ICSD | 411253 | P-6m2 (187) | ✗ | 4 | 22 | 1 | 1.3575 | 1.469 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SrAgTeF | ICSD | 183711 | P4/nmm (129) | ✔ | 8 | 68 | 1 | 1.141 | 1.141 | 0.000 | (0;000) | ✗ | 05/01/17 |