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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▴ dim | ▹ gap | ▹ dir. gap | ▹ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KCl | COD | 1000050 | Pm-3m (221) | ✔ | 2 | 16 | 1 | 5.5772 | 5.766 | 0.000 | (0;000) | ✗ | 27/01/17 |
| KCl | COD | 9003138 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 5.12 | 5.120 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Li4NCl | ICSD | 84649 | R-3m (166) | ✔ | 6 | 24 | 1 | 1.8222 | 1.875 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Li5AlO4 | COD | 1528092 | Pmmn (59) | ✔ | 20 | 84 | 1 | 4.9075 | 4.995 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Na3ClO | COD | 9007768 | Pm-3m (221) | ✔ | 5 | 40 | 1 | 2.1182 | 2.118 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiAl | ICSD | 262069 | P6_3/mmc (194) | ✔ | 8 | 24 | 1 | 0.0 | 0.000 | 0.353 | (0;000) | ✗ | 05/01/17 |
| BaVS3 | ICSD | 63229 | Ccm2_1 (36) | ✗ | 10 | 82 | 1 | 0.0 | 0.000 | 0.538 | ? | ✗ | 06/10/16 |
| NCl | COD | 9007494 | Pm-3m (221) | ✔ | 2 | 12 | 1 | 0.0 | 0.011 | 0.693 | (0;000) | ✗ | 27/01/17 |
| Sr2NCl | COD | 1528370 | R-3m (166) | ✔ | 4 | 32 | 1 | 1.8349 | 1.835 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaGe2 | ICSD | 185655 | P6_3mc (186) | ✗ | 6 | 36 | 1 | 0.0 | 0.071 | 0.116 | (1;000) | ✔ | 04/10/16 |
| PdBr2 | ICSD | 27443 | C2/c (15) | ✔ | 6 | 64 | 1 | 0.509 | 0.945 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbPbClO2 | COD | 9010005 | Cmcm (63) | ✔ | 10 | 76 | 1 | 0.0 | 1.773 | 1.000 | (0;000) | ✗ | 27/01/17 |
| RbClO2 | ICSD | 162802 | Cmcm (63) | ✔ | 8 | 56 | 1 | 2.3666 | 2.928 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cl2 | COD | 1512500 | Cmce (64) | ✔ | 4 | 28 | 1 | 2.3148 | 2.315 | 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 |
| SBr | ICSD | 37020 | Cc2e (41) | ✗ | 8 | 52 | 1 | 2.0962 | 2.254 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaVS3 | ICSD | 63230 | C222_1 (20) | ✗ | 10 | 82 | 1 | 0.0 | 0.001 | 0.388 | ? | ✗ | 06/10/16 |
| LiBeSb | ICSD | 100114 | P6_3mc (186) | ✗ | 6 | 24 | 1 | 0.477 | 0.920 | 0.000 | (0;000) | ✔ | 06/10/16 |
| LiBeSb | ICSD | 616318 | P6_3mc (186) | ✗ | 6 | 24 | 1 | 0.4792 | 0.920 | 0.000 | (0;000) | ✔ | 06/10/16 |
| NaAlSe2 | ICSD | 44704 | I4/mcm (140) | ✔ | 8 | 48 | 1 | 2.2881 | 2.395 | 0.000 | (0;000) | ✗ | 05/01/17 |
| RbCl | COD | 1011313 | Pm-3m (221) | ✔ | 2 | 16 | 1 | 5.7453 | 5.753 | 0.000 | (0;000) | ✗ | 27/01/17 |
| RbCl | COD | 8103714 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 5.0035 | 5.004 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaAlSi | COD | 7221265 | P4/nmm (129) | ✔ | 6 | 32 | 1 | 0.0 | 0.002 | 0.188 | (0;000) | ✗ | 05/01/17 |
| Sr5Bi3 | ICSD | 41838 | P6_3/mcm (193) | ✔ | 16 | 130 | 1 | 0.0 | 0.000 | 0.580 | (1;000) | ✗ | 06/10/16 |
| TlCl | ICSD | 61518 | Fm-3m (225) | ✔ | 2 | 20 | 1 | 1.994 | 1.994 | 0.000 | (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 |
| Bi8Te9 | ICSD | 106330 | R-3m (166) | ✔ | 17 | 94 | 1 | 0.0 | 0.033 | 0.669 | (0;111) | ✗ | 06/10/16 |
| CaBr2 | ICSD | 14220 | Pmnn (58) | ✔ | 6 | 48 | 1 | 4.4866 | 4.487 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ba2Mn2As2O | ICSD | 75454 | C2/m (12) | ✔ | 7 | 66 | 1 | 0.0 | 0.012 | 0.629 | (0;111) | ✗ | 05/01/17 |
| Ba2Zn3(AsO)2 | ICSD | 67998 | I4/mmm (139) | ✔ | 9 | 78 | 1 | 0.1283 | 0.129 | 0.000 | (0;000) | ✗ | 05/01/17 |
| SeBr | ICSD | 37019 | Cc2e (41) | ✗ | 8 | 52 | 1 | 1.6226 | 1.760 | 0.000 | (0;000) | ✗ | 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 |
| Ca(BeAs)2 | ICSD | 609867 | P-3m1 (164) | ✔ | 5 | 28 | 1 | 0.6261 | 1.262 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Mg(BeAs)2 | ICSD | 609872 | P-3m1 (164) | ✔ | 5 | 28 | 1 | 0.2659 | 2.239 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ca2As2O7 | ICSD | 32602 | C2/m (12) | ✔ | 11 | 72 | 1 | 4.0716 | 4.136 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ca4As2O | ICSD | 68203 | I4/mmm (139) | ✔ | 7 | 56 | 1 | 1.1166 | 1.325 | 0.000 | (0;000) | ✗ | 05/01/17 |
| CO2 | ICSD | 110776 | Pnnm (58) | ✔ | 6 | 32 | 1 | 2.2578 | 3.149 | 0.000 | (0;000) | ✗ | 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 |
| SrCN2 | COD | 2204347 | R-3m (166) | ✔ | 4 | 24 | 1 | 3.2298 | 4.229 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2CO3 | ICSD | 81004 | P6_3/mmc (194) | ✔ | 12 | 80 | 1 | 2.6517 | 2.652 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2CO3 | COD | 9011304 | C2/m (12) | ✔ | 12 | 80 | 1 | 3.9041 | 3.923 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaC | ICSD | 95835 | Immm (71) | ✔ | 4 | 26 | 1 | 3.6931 | 3.727 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaCO2 | COD | 8103690 | P2_1/c (14) | ✔ | 16 | 100 | 1 | 2.5411 | 2.613 | 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 |
| CaGa | ICSD | 260641 | Ccmm (63) | ✔ | 4 | 46 | 1 | 0.0 | 0.000 | 0.830 | (0;000) | ✗ | 06/10/16 |
| Sr4As2O | ICSD | 33904 | I4/mmm (139) | ✔ | 7 | 56 | 1 | 1.1057 | 1.131 | 0.000 | (0;000) | ✗ | 05/01/17 |
| RuBr3 | ICSD | 28119 | Cm2m (38) | ✗ | 8 | 74 | 1 | 0.0 | 0.064 | 0.330 | (0;000) | ✔ | 06/10/16 |
| KSb2 | ICSD | 80945 | C2/m (12) | ✔ | 6 | 38 | 1 | 0.1801 | 0.569 | 0.000 | (0;000) | ✔ | 02/02/17 |
| K2Se3 | ICSD | 1264 | Ccm2_1 (36) | ✗ | 10 | 72 | 1 | 0.7025 | 0.851 | 0.000 | (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 |
| CaAs3 | COD | 1529689 | P-1 (2) | ✔ | 8 | 50 | 1 | 0.0 | 0.060 | 0.008 | (1;100) | ✗ | 05/01/17 |
| NaCN | ICSD | 77172 | Pmmn (59) | ✔ | 6 | 36 | 1 | 5.2505 | 5.437 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaSi | ICSD | 190659 | Cmcm (63) | ✔ | 4 | 28 | 1 | 0.0 | 0.007 | 0.172 | (1;000) | ✗ | 06/10/16 |
| Na2AsAu | ICSD | 23254 | Cmcm (63) | ✔ | 8 | 68 | 1 | 0.2318 | 0.248 | 0.000 | (0;000) | ✗ | 05/01/17 |
| BaCdAsF | ICSD | 189938 | P4/nmm (129) | ✔ | 8 | 68 | 1 | 0.8914 | 0.891 | 0.000 | (0;000) | ✗ | 05/01/17 |
| CaSn | ICSD | 165193 | Cmcm (63) | ✔ | 4 | 48 | 1 | 0.0 | 0.065 | 0.315 | (0;110) | ✗ | 06/10/16 |
| BaMnAsF | ICSD | 248365 | P4/nmm (129) | ✔ | 8 | 74 | 1 | 0.0 | 0.000 | 0.857 | (0;000) | ✗ | 05/01/17 |
| BaZnAsF | ICSD | 189936 | P4/nmm (129) | ✔ | 8 | 68 | 1 | 0.1626 | 0.163 | 0.000 | (0;000) | ✗ | 05/01/17 |
| LiBeAs | COD | 7221252 | P4/nmm (129) | ✔ | 6 | 24 | 1 | 0.8927 | 1.201 | 0.000 | (0;000) | ✗ | 05/01/17 |
| NaBeAs | COD | 7221253 | P6_3/mmc (194) | ✔ | 6 | 36 | 1 | 1.1981 | 1.310 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Ca2As | COD | 9008351 | I4/mmm (139) | ✔ | 6 | 50 | 1 | 0.0 | 0.008 | 0.092 | (0;000) | ✗ | 05/01/17 |
| Ca3AsCl3 | ICSD | 36002 | Pm-3m (221) | ✔ | 7 | 56 | 1 | 1.7345 | 1.735 | 0.000 | (0;000) | ✗ | 05/01/17 |
| CaZn | ICSD | 184361 | Cmcm (63) | ✔ | 4 | 44 | 1 | 0.0 | 0.012 | 0.543 | (1;110) | ✗ | 27/01/17 |
| Ca3AsN | ICSD | 56968 | Pm-3m (221) | ✔ | 5 | 40 | 1 | 0.6838 | 0.684 | 0.000 | (0;000) | ✗ | 05/01/17 |
| CO2 | ICSD | 236929 | Pbcn (60) | ✔ | 12 | 64 | 1 | 0.0 | 0.002 | 0.536 | (0;000) | ✗ | 27/01/17 |
| CaFeAsF | ICSD | 186504 | P4/nmm (129) | ✔ | 8 | 60 | 1 | 0.0 | 0.008 | 0.457 | (0;000) | ✗ | 05/01/17 |
| KBrO3 | ICSD | 33663 | R3m (160) | ✗ | 5 | 34 | 1 | 3.1451 | 3.145 | 0.000 | (0;000) | ✗ | 06/10/16 |
| KCdAs | ICSD | 609963 | P4/nmm (129) | ✔ | 6 | 52 | 1 | 0.074 | 0.102 | 0.000 | (0;000) | ✗ | 05/01/17 |
| Li2S | ICSD | 91283 | P2_1nb (33) | ✗ | 12 | 48 | 1 | 2.808 | 3.650 | 0.000 | (0;000) | ✗ | 06/10/16 |
| 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 |
| KBrO3 | ICSD | 47173 | R3m (160) | ✗ | 5 | 34 | 1 | 3.909 | 3.909 | 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 |
| RbBrO3 | ICSD | 74768 | R3m (160) | ✗ | 5 | 34 | 1 | 4.0343 | 4.035 | 0.000 | (0;000) | ✗ | 06/10/16 |
| TlBrO3 | ICSD | 76966 | R3m (160) | ✗ | 5 | 38 | 1 | 2.7769 | 2.778 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ca3Zn | ICSD | 184359 | Cmcm (63) | ✔ | 8 | 84 | 1 | 0.0 | 0.002 | 0.471 | (1;110) | ✗ | 02/02/17 |
| CO2 | COD | 1517803 | P4_2/mnm (136) | ✔ | 6 | 32 | 1 | 5.8825 | 6.623 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CO2 | COD | 2007414 | Pa3 (205) | ✔ | 12 | 64 | 1 | 7.0491 | 7.049 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CO2 | COD | 9009242 | Pbcn (60) | ✔ | 12 | 64 | 1 | 0.5282 | 0.795 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbSBr | ICSD | 88587 | P2_1nb (33) | ✗ | 12 | 72 | 1 | 1.6228 | 1.792 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CsAsF6 | ICSD | 408070 | R-3 (148) | ✔ | 8 | 56 | 1 | 6.2483 | 6.248 | 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 |
| CsMnAs | ICSD | 40572 | P4/nmm (129) | ✔ | 6 | 58 | 1 | 0.0 | 0.000 | 0.833 | (1;001) | ✗ | 05/01/17 |
| Ca3SiBr2 | ICSD | 89542 | R3m (160) | ✗ | 6 | 48 | 1 | 0.0 | 0.004 | 0.425 | ? | ✗ | 06/10/16 |
| Ca3SiBr2 | ICSD | 89543 | P-6m2 (187) | ✗ | 6 | 48 | 1 | 0.0 | 0.004 | 0.331 | ? | ✗ | 06/10/16 |
| Li2Si | ICSD | 24146 | C2/m (12) | ✔ | 6 | 20 | 1 | 0.0 | 0.011 | 0.500 | (1;001) | ✔ | 27/01/17 |
| Ca3SiBr2 | ICSD | 89544 | Cm (8) | ✗ | 6 | 48 | 1 | 0.0 | 0.003 | 0.511 | ? | ✗ | 06/10/16 |
| Ca3SiBr2 | ICSD | 89545 | Cm (8) | ✗ | 6 | 48 | 1 | 0.0 | 0.001 | 0.512 | ? | ✗ | 06/10/16 |
| Na2CuAs | ICSD | 43937 | Cmcm (63) | ✔ | 8 | 68 | 1 | 0.6081 | 0.674 | 0.000 | (0;000) | ✗ | 05/01/17 |
| AsF5 | ICSD | 65477 | P6_3/mmc (194) | ✔ | 12 | 80 | 1 | 5.6073 | 5.607 | 0.000 | (0;000) | ✗ | 05/01/17 |
| InAsF6 | ICSD | 417952 | R-3 (148) | ✔ | 8 | 60 | 1 | 4.2374 | 4.350 | 0.000 | (0;000) | ✗ | 05/01/17 |
| KAsF6 | COD | 2310606 | R-3m (166) | ✔ | 8 | 56 | 1 | 3.9593 | 3.959 | 0.000 | (0;000) | ✗ | 05/01/17 |
| AgCN | ICSD | 85783 | R3m (160) | ✗ | 3 | 20 | 1 | 2.5177 | 3.110 | 0.000 | (0;000) | ✗ | 06/10/16 |
| LiAsF6 | ICSD | 74831 | R-3 (148) | ✔ | 8 | 50 | 1 | 5.5912 | 5.598 | 0.000 | (0;000) | ✗ | 05/01/17 |
| NaAsF6 | ICSD | 184565 | Fm-3m (225) | ✔ | 8 | 56 | 1 | 6.3822 | 6.382 | 0.000 | (0;000) | ✗ | 05/01/17 |