Theoretical Cubic LiH$_{12}$ Structure: A12B_cP13_200_j_b-001
| Prototype | H$_{12}$Li |
| AFLOW prototype label | A12B_cP13_200_j_b-001 |
| Pearson symbol | cP13 |
| Space group number | 200 |
| Space group symbol | $Pm\overline{3}$ |
| AFLOW prototype command |
aflow --proto=A12B_cP13_200_j_b-001
--params=$a, \allowbreak y_{2}, \allowbreak z_{2}$ |
- (Verma, 2026) published a large number of predictions of possible superconducting Li-H compounds at 250 using the Perdew-Burke-Ernzerhof functional with VASP. They identified this structure as the best candidate for finding high-temperature superconductivity, with a transition temperature $T_{c}$ above 300K.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (1b) | Li I |
| $\mathbf{B_{2}}$ | = | $y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{y}}+a z_{2} \,\mathbf{\hat{z}}$ | (12j) | H I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{y}}+a z_{2} \,\mathbf{\hat{z}}$ | (12j) | H I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{y}}- a z_{2} \,\mathbf{\hat{z}}$ | (12j) | H I |
| $\mathbf{B_{5}}$ | = | $- y_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{y}}- a z_{2} \,\mathbf{\hat{z}}$ | (12j) | H I |
| $\mathbf{B_{6}}$ | = | $z_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{3}$ | = | $a z_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{z}}$ | (12j) | H I |
| $\mathbf{B_{7}}$ | = | $z_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{3}$ | = | $a z_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{z}}$ | (12j) | H I |
| $\mathbf{B_{8}}$ | = | $- z_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{3}$ | = | $- a z_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{z}}$ | (12j) | H I |
| $\mathbf{B_{9}}$ | = | $- z_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{3}$ | = | $- a z_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{z}}$ | (12j) | H I |
| $\mathbf{B_{10}}$ | = | $y_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}$ | = | $a y_{2} \,\mathbf{\hat{x}}+a z_{2} \,\mathbf{\hat{y}}$ | (12j) | H I |
| $\mathbf{B_{11}}$ | = | $- y_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}$ | = | $- a y_{2} \,\mathbf{\hat{x}}+a z_{2} \,\mathbf{\hat{y}}$ | (12j) | H I |
| $\mathbf{B_{12}}$ | = | $y_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}$ | = | $a y_{2} \,\mathbf{\hat{x}}- a z_{2} \,\mathbf{\hat{y}}$ | (12j) | H I |
| $\mathbf{B_{13}}$ | = | $- y_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}$ | = | $- a y_{2} \,\mathbf{\hat{x}}- a z_{2} \,\mathbf{\hat{y}}$ | (12j) | H I |
References
- A. K. Verma and P. Modak, High-temperature superconductivity in compressed molecular hydrogen via controlled electron-doping, Physica B 728, 418355 (2026), doi:10.1016/j.physb.2026.418355.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A12B_cP13_200_j_b --params=$a,y_{2},z_{2}$