Table 1 Distribution of all cubic structures used for training and screening.
Space group no. | Structure type | Structures calculated by DFT | Predicted stable structures by DFT | Unexplored structures | Predicted stable unexplored structures |
|---|---|---|---|---|---|
216 | AB | 61 | 58 (96.7%) | 209 | 24 (11.5%) |
ABC | 452 | 446 (98.9%) | 3144 | 2980 (94.8%) | |
ABC2 | 134 | 127 (95.5%) | 5901 | 2324 (39.4%) | |
ABCD | 553 | 549 (99.3%) | 8059 | 5825 (72.3%) | |
221 | AB | 365 | 359 (98.1%) | 786 | 323 (41.1%) |
AB3 | 338 | 337 (99.7%) | 1695 | 1059 (62.5%) | |
AB3C3 | 51 | 47 (92.2%) | 785 | 64 (8.2%) | |
AB3C12 | 5 | 3 (60.0%) | 218 | 18 (8.3%) | |
ABC3 | 103 | 100 (96.2%) | 597 | 119 (19.9%) | |
225 | AB | 163 | 156 (95.7%) | 518 | 145 (28.0%) |
AB3 | 160 | 146 (91.2%) | 1705 | 525 (30.8%) | |
ABC2 | 581 | 576 (99.0%) | 12,643 | 7472 (59.1%) | |
ABC2D6 | 92 | 86 (92.5%) | 39,171 | 5227 (13.3%) | |
227 | AB2 | 52 | 48 (94.2%) | 282 | 84 (29.8%) |
AB2C4 | 68 | 66 (98.5%) | 1298 | 864 (66.6%) | |
ABC2 | 4 | 3 (75.0%) | 80 | 6 (7.5%) | |
Total | 3182 | 3107 (97.7%) | 77,091 | 27,059 (35.1%) |
