Predicted High-Pressure YCaH$_{12}$ Structure: AB12C_cP14_221_a_h_b-001
| Prototype | CaH$_{12}$Y |
| AFLOW prototype label | AB12C_cP14_221_a_h_b-001 |
| ICSD | 686726 |
| Pearson symbol | cP14 |
| Space group number | 221 |
| Space group symbol | $Pm\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=AB12C_cP14_221_a_h_b-001
--params=$a, \allowbreak x_{3}$ |
- This structure was determined by ab initio methods and is predicted to be stable in the pressure range 180-257GPa, with $T_{c} = 230$K at 180GPa. We show the predicted structure at 200GPa.
- The ICSD entry is from the calculations of (Liang, 2019).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Ca I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (1b) | Y I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (12h) | H I |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (12h) | H I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (12h) | H I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (12h) | H I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{z}}$ | (12h) | H I |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{z}}$ | (12h) | H I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}$ | (12h) | H I |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}$ | (12h) | H I |
| $\mathbf{B_{11}}$ | = | $x_{3} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (12h) | H I |
| $\mathbf{B_{12}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (12h) | H I |
| $\mathbf{B_{13}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (12h) | H I |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (12h) | H I |
References
- H. Xie, D. Duan, Z. Shao, H. Song, Y. Wang, X. Xiao, D. Li, F. Tian, B. Liu, and T. Cui, High-temperature superconductivity in ternary clathrate YCaH$_{12}$ under high pressures, J. Phys.: Condens. Matter 31, 245404 (2019), doi:10.1088/1361-648X/ab09b4.
- X. Liang, A. Bergara, L. Wang, B. Wen, Z. Zhao, X.-F. Zhou, J. He, G. Gao, and Y. Tian, Potential high-$T_{c}$ superconductivity in CaYH$_{12}$ under pressure, Phys. Rev. B 99, 100505(R) (2019), doi:10.1103/PhysRevB.99.100505.
Prototype Generator
aflow --proto=AB12C_cP14_221_a_h_b --params=$a,x_{3}$