Table 2 Lattice parameters and unit cell volumes of five lithium ionic conductors predicted by the trained MTPs at 0 K, in comparison with the experimental data at room temperature for Li7P3S1145, Li10GeP2S1264, β-Li3PS465, Li3ErCl628, and Li3YBr666.
Materials | a (Å) | b (Å) | c (Å) | Volume (Å3) |
|---|---|---|---|---|
Li7P3S11 | 6.13 (1.72%) | 12.63 (1.03%) | 13.12 (4.70%) | 837.33 (7.61%) |
6.1927 | 12.6927 | 12.8627 | 832.2327 | |
Li10GeP2S12 | 8.73 (0.15%) | 8.73 (0.17%) | 12.81 (1.62%) | 976.06 (1.95%) |
β-Li3PS4 | 6.20 (1.03%) | 8.05 (0.01%) | 13.22 (1.81%) | 660.41 (2.85%) |
Li3ErCl6 | 10.99 (1.59%) | 10.99 (1.59%) | 6.07 (0.56%) | 634.94 (2.61%) |
Li3YBr6 | 7.07 (2.19%) | 11.94 (0.28%) | 13.92 (1.42%) | 1106.14 (3.34%) |
