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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▹ dim | ▹ gap | ▹ dir. gap | ▴ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| LiIO3 | ICSD | 80025 | P6_3 (173) | ✗ | 10 | 56 | 1 | 3.6161 | 3.692 | 0.000 | (0;000) | ✗ | 06/10/16 |
| PbO | ICSD | 62846 | P4/nmm (129) | ✔ | 4 | 40 | 2 | 1.1693 | 2.163 | 0.000 | (0;000) | ✗ | 06/10/16 |
| LiIO3 | ICSD | 80026 | P6_3 (173) | ✗ | 10 | 56 | 1 | 3.9069 | 3.948 | 0.000 | (0;000) | ✗ | 06/10/16 |
| BaC2 | ICSD | 186576 | R-3m (166) | ✔ | 3 | 18 | 1 | 1.1314 | 1.919 | 0.000 | (0;000) | ✗ | 27/01/17 |
| LiIO3 | ICSD | 9508 | P6_3 (173) | ✗ | 10 | 56 | 1 | 3.8139 | 3.877 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SrMoO4 | COD | 4001306 | I4_1/a (88) | ✔ | 12 | 96 | 1 | 3.7616 | 3.762 | 0.000 | (0;000) | ✗ | 27/01/17 |
| ZnMoO4 | COD | 2240887 | P2/c (13) | ✔ | 12 | 100 | 3 | 2.2669 | 2.267 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BaMg(CO3)2 | COD | 9011458 | R-3m (166) | ✔ | 10 | 64 | 2 | 4.0954 | 4.178 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaC2 | ICSD | 54185 | C2/m (12) | ✔ | 6 | 36 | 1 | 1.2582 | 1.961 | 0.000 | (0;000) | ✗ | 27/01/17 |
| BN | ICSD | 162877 | Cm (8) | ✗ | 8 | 32 | 3 | 1.5525 | 1.567 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CdTe | ICSD | 150941 | P6_3mc (186) | ✗ | 4 | 36 | 3 | 0.5613 | 0.561 | 0.000 | (0;000) | ✗ | 06/10/16 |
| PbSe | ICSD | 74334 | F2mm (42) | ✗ | 4 | 40 | 2 | 0.9339 | 0.934 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Sr2ZnMoO6 | ICSD | 28602 | Fm-3m (225) | ✔ | 10 | 82 | 3 | 1.3459 | 1.555 | 0.000 | (0;000) | ✗ | 27/01/17 |
| RbIO3 | ICSD | 2825 | R3m (160) | ✗ | 5 | 34 | 1 | 2.7038 | 2.708 | 0.000 | (0;000) | ✗ | 06/10/16 |
| K2Ca(CO3)2 | COD | 9009292 | R-3m (166) | ✔ | 11 | 72 | 1 | 4.4404 | 4.440 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaMg(CO3)2 | COD | 1200014 | R-3 (148) | ✔ | 10 | 64 | 2 | 5.1415 | 5.552 | 0.000 | (0;000) | ✗ | 27/01/17 |
| TlIO3 | ICSD | 62106 | R3m (160) | ✗ | 5 | 38 | 1 | 2.5705 | 2.612 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaMg(CO3)2 | COD | 9001415 | R-3 (148) | ✔ | 10 | 64 | 2 | 5.1156 | 5.545 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CaC2 | COD | 1010500 | Pn-3m (224) | ✔ | 12 | 72 | 1 | 1.7564 | 2.259 | 0.000 | (0;000) | ✗ | 27/01/17 |
| PtO2 | ICSD | 202407 | Pmnn (58) | ✔ | 6 | 44 | 3 | 0.4791 | 0.746 | 0.000 | (0;000) | ✗ | 06/10/16 |
| MoS2 | ICSD | 644259 | P6_3/mmc (194) | ✔ | 6 | 52 | 2 | 0.8813 | 1.652 | 0.000 | (0;000) | ✗ | 27/01/17 |
| MoS2 | COD | 9007660 | P6_3/mmc (194) | ✔ | 6 | 52 | 2 | 0.7111 | 1.549 | 0.000 | (0;000) | ✗ | 27/01/17 |
| MoSe2 | ICSD | 49800 | P6_3/mmc (194) | ✔ | 6 | 52 | 2 | 0.8058 | 1.388 | 0.000 | (0;000) | ✗ | 27/01/17 |
| MoSe2 | ICSD | 644346 | P6_3/mmc (194) | ✔ | 6 | 52 | 2 | 0.8472 | 1.396 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cd(CO2)2 | COD | 2012182 | P2_1/c (14) | ✔ | 14 | 88 | 3 | 3.3446 | 3.396 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Te2Mo | COD | 9009147 | P6_3/mmc (194) | ✔ | 6 | 52 | 2 | 0.6746 | 0.974 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbSI | ICSD | 26924 | P2_1nb (33) | ✗ | 12 | 72 | 1 | 1.4207 | 1.565 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SnO2 | ICSD | 157449 | Pmnn (58) | ✔ | 6 | 52 | 3 | 1.3036 | 1.304 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaNbN2 | ICSD | 657407 | R-3m (166) | ✔ | 4 | 32 | 2 | 1.0313 | 1.255 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaTaN2 | ICSD | 67347 | R-3m (166) | ✔ | 4 | 32 | 2 | 1.3216 | 1.867 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbSI | ICSD | 28263 | P2_1nb (33) | ✗ | 12 | 72 | 1 | 1.4604 | 1.638 | 0.000 | (0;000) | ✗ | 06/10/16 |
| N2O | COD | 1010059 | Pa3 (205) | ✔ | 12 | 64 | 1 | 3.5955 | 3.773 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cs2PdC2 | COD | 1526416 | P-3m1 (164) | ✔ | 5 | 44 | 3 | 1.5635 | 1.637 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbSI | ICSD | 28264 | P2_1nb (33) | ✗ | 12 | 72 | 1 | 1.3387 | 1.481 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Sr2ZnN2 | COD | 1005019 | I4/mmm (139) | ✔ | 5 | 42 | 1 | 0.6805 | 0.681 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cs2PtC2 | COD | 1526418 | P-3m1 (164) | ✔ | 5 | 36 | 3 | 0.8218 | 0.869 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SrTiN2 | ICSD | 85770 | P4/nmm (129) | ✔ | 8 | 64 | 2 | 0.7908 | 0.791 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cs(CO)2 | ICSD | 154357 | C2/m (12) | ✔ | 10 | 58 | 1 | 2.7093 | 2.798 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Zr2SN2 | COD | 4124514 | P6_3/mmc (194) | ✔ | 10 | 48 | 3 | 0.1779 | 1.455 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2Pd3O4 | ICSD | 6157 | Immm (71) | ✔ | 9 | 96 | 3 | 0.3622 | 0.366 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Zr2SN2 | COD | 4124522 | P-3m1 (164) | ✔ | 5 | 24 | 3 | 0.6062 | 1.069 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbSI | ICSD | 28304 | P2_1nb (33) | ✗ | 12 | 72 | 1 | 1.4081 | 1.570 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaN3 | COD | 1010392 | R-3m (166) | ✔ | 4 | 24 | 1 | 4.3404 | 4.749 | 0.000 | (0;000) | ✗ | 27/01/17 |
| RbN3 | ICSD | 34273 | I4/mcm (140) | ✔ | 8 | 48 | 1 | 4.3028 | 4.303 | 0.000 | (0;000) | ✗ | 27/01/17 |
| KCuC2 | ICSD | 412038 | P4_2/mmc (131) | ✔ | 8 | 56 | 2 | 2.0604 | 2.060 | 0.000 | (0;000) | ✗ | 27/01/17 |
| TlN3 | ICSD | 34271 | I4/mcm (140) | ✔ | 8 | 56 | 1 | 1.3825 | 1.933 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Si3N4 | COD | 1001249 | P6_3/m (176) | ✔ | 14 | 64 | 3 | 3.8214 | 4.349 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Sn3N4 | ICSD | 89525 | Fd-3m (227) | ✔ | 14 | 124 | 3 | 0.5158 | 0.516 | 0.000 | (0;000) | ✗ | 27/01/17 |
| P3N5 | ICSD | 56876 | C2/c (15) | ✔ | 16 | 80 | 3 | 3.7067 | 4.005 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2PtO2 | ICSD | 25018 | Immm (71) | ✔ | 5 | 40 | 1 | 1.5347 | 1.903 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2SO3 | COD | 1010523 | P-3 (147) | ✔ | 12 | 84 | 1 | 4.0495 | 4.171 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2Zn2O3 | ICSD | 25617 | P2_1/c (14) | ✔ | 14 | 120 | 3 | 1.1217 | 1.122 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2SeO4 | COD | 2106359 | Fddd (70) | ✔ | 14 | 96 | 1 | 3.7333 | 3.772 | 0.000 | (0;000) | ✗ | 27/01/17 |
| RbCuC2 | ICSD | 391118 | P4/mmm (123) | ✔ | 4 | 28 | 1 | 1.9709 | 2.051 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2SO4 | COD | 1010522 | Cmcm (63) | ✔ | 14 | 96 | 1 | 5.0257 | 5.223 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2SO4 | COD | 1011184 | Fddd (70) | ✔ | 14 | 96 | 1 | 5.2961 | 5.316 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2Pd(SeO4)2 | ICSD | 249506 | P-1 (2) | ✔ | 13 | 96 | 2 | 1.7145 | 1.715 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2O | COD | 9009063 | Fm-3m (225) | ✔ | 3 | 24 | 1 | 1.9686 | 1.969 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbSI | ICSD | 28306 | P2_1nb (33) | ✗ | 12 | 72 | 1 | 1.3559 | 1.468 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Na2Se | COD | 9009065 | Fm-3m (225) | ✔ | 3 | 24 | 1 | 1.9482 | 1.948 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2S | COD | 2106221 | P6_3/mmc (194) | ✔ | 6 | 48 | 1 | 2.4792 | 2.479 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2S | COD | 9009064 | Fm-3m (225) | ✔ | 3 | 24 | 1 | 2.4848 | 2.485 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na2Te | COD | 9009066 | Fm-3m (225) | ✔ | 3 | 24 | 1 | 1.802 | 1.802 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na3SbO4 | COD | 1525240 | P2/c (13) | ✔ | 16 | 112 | 1 | 2.0196 | 2.020 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na3P | COD | 2207375 | P6_3/mmc (194) | ✔ | 8 | 64 | 1 | 0.4447 | 0.445 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Na5ReO6 | ICSD | 38382 | C2/m (12) | ✔ | 12 | 96 | 1 | 2.3756 | 2.376 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CdTe | ICSD | 67862 | P3_121 (152) | ✗ | 6 | 54 | 3 | 0.5051 | 0.741 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaNbO2 | ICSD | 73111 | P6_3/mmc (194) | ✔ | 8 | 68 | 2 | 0.3537 | 1.376 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaNbO3 | COD | 1011064 | Pm-3m (221) | ✔ | 5 | 40 | 3 | 1.7183 | 2.402 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaNbO3 | COD | 2002944 | P4/mbm (127) | ✔ | 10 | 80 | 3 | 1.6578 | 1.782 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaNbO3 | COD | 9015979 | R-3 (148) | ✔ | 10 | 80 | 1 | 3.8433 | 3.871 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaNbS2 | ICSD | 26285 | P6_3/mmc (194) | ✔ | 8 | 68 | 2 | 0.6029 | 1.331 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaNbSe2 | ICSD | 26287 | P6_3/mmc (194) | ✔ | 8 | 68 | 2 | 0.3899 | 1.123 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbSI | ICSD | 41589 | P2_1nb (33) | ✗ | 12 | 72 | 1 | 1.3524 | 1.490 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaRhO2 | ICSD | 66280 | R-3m (166) | ✔ | 4 | 38 | 2 | 1.4316 | 1.523 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaScO2 | ICSD | 25729 | R-3m (166) | ✔ | 4 | 32 | 2 | 3.7686 | 4.439 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaTlO2 | ICSD | 33630 | R-3m (166) | ✔ | 4 | 34 | 2 | 0.5868 | 0.737 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbSI | ICSD | 85298 | P2_12_12_1 (19) | ✗ | 12 | 72 | 3 | 0.9316 | 1.107 | 0.000 | (0;000) | ✗ | 06/10/16 |
| RbNaTiO3 | ICSD | 78753 | C2/c (15) | ✔ | 12 | 96 | 1 | 3.7013 | 3.738 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaSbO3 | COD | 9005220 | R-3 (148) | ✔ | 10 | 64 | 1 | 3.1157 | 3.254 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaTaO3 | ICSD | 28617 | Pm-3m (221) | ✔ | 5 | 40 | 3 | 2.2699 | 2.960 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaTaO3 | COD | 2002945 | P4/mbm (127) | ✔ | 10 | 80 | 3 | 2.2609 | 2.385 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CuH2C2BrN | COD | 7052608 | P-1 (2) | ✔ | 14 | 66 | 3 | 0.8149 | 1.037 | 0.000 | (0;000) | ✗ | 27/01/17 |
| FeH2(CN2)2 | ICSD | 419222 | Pnnm (58) | ✔ | 18 | 76 | 3 | 0.5694 | 0.765 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaReO4 | ICSD | 52337 | I4_1/a (88) | ✔ | 12 | 96 | 1 | 3.8048 | 3.880 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaSO4 | COD | 2208366 | P-1 (2) | ✔ | 12 | 78 | 1 | 3.9204 | 3.927 | 0.000 | (0;000) | ✗ | 27/01/17 |
| SbSI | ICSD | 85299 | P2_12_12_1 (19) | ✗ | 12 | 72 | 3 | 0.9264 | 1.109 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SbSI | ICSD | 85300 | P2_12_12_1 (19) | ✗ | 12 | 72 | 3 | 0.9346 | 1.110 | 0.000 | (0;000) | ✗ | 06/10/16 |
| H4C2NO2 | ICSD | 172054 | C2/m (12) | ✔ | 18 | 58 | 1 | 2.951 | 2.996 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Be(H3C)2 | COD | 5900008 | Ibam (72) | ✔ | 18 | 36 | 1 | 4.8496 | 4.850 | 0.000 | (0;000) | ✗ | 27/01/17 |
| RbNaO | ICSD | 61092 | P4/nmm (129) | ✔ | 6 | 48 | 1 | 2.2509 | 2.368 | 0.000 | (0;000) | ✗ | 27/01/17 |
| ZrO2 | ICSD | 164736 | P4_2/nmc (137) | ✔ | 6 | 48 | 3 | 3.9588 | 4.029 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaZnP | ICSD | 61083 | P4/nmm (129) | ✔ | 6 | 52 | 1 | 0.8574 | 0.857 | 0.000 | (0;000) | ✗ | 27/01/17 |
| RbNaS | COD | 9007814 | P4/nmm (129) | ✔ | 6 | 48 | 1 | 2.3693 | 2.442 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaSbS2 | COD | 1530128 | P-1 (2) | ✔ | 8 | 52 | 1 | 0.898 | 0.898 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NaScS2 | ICSD | 644971 | R-3m (166) | ✔ | 4 | 32 | 2 | 1.6051 | 2.392 | 0.000 | (0;000) | ✗ | 27/01/17 |
| NbI2O | ICSD | 36255 | C2 (5) | ✗ | 8 | 66 | 2 | 0.8298 | 0.837 | 0.000 | (0;000) | ✗ | 06/10/16 |
| NaYS2 | COD | 2019542 | R-3m (166) | ✔ | 4 | 32 | 2 | 2.241 | 3.060 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Zn(H3C)2 | ICSD | 262113 | P2_1/c (14) | ✔ | 18 | 52 | 2 | 4.5024 | 4.572 | 0.000 | (0;000) | ✗ | 27/01/17 |
| HgC2(SN)2 | ICSD | 10304 | C2/m (12) | ✔ | 7 | 42 | 2 | 2.286 | 2.380 | 0.000 | (0;000) | ✗ | 27/01/17 |