Predicted Li$_{2}$MgH$_{16}$ High-T$_{c}$ Superconductor (250 GPa) Structure: A16B2C_cF152_227_eg_c_b-001
| Prototype | H$_{16}$Li$_{2}$Mg |
| AFLOW prototype label | A16B2C_cF152_227_eg_c_b-001 |
| Pearson symbol | cF152 |
| Space group number | 227 |
| Space group symbol | $Fd\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A16B2C_cF152_227_eg_c_b-001
--params=$a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak z_{4}$ |
- This structure was predicted by (Sun, 2019) as a metastable state of Li$_{2}$MgH$_{16}$ at 250 GPa and T = 0 K. If it is possible to construct this compound, or if it becomes stable due to thermodynamic considerations, it is predicted to have a superconducting transition T$_{c}$ between 430 and 473K.
- The predicted T = 0 K ground state at 300 GPa is a $P\overline{3}m1$ #164 structure with molecular hydrogen.
- (Sun, 2019) give the Wyckoff positions in setting 1 of space group $Fd\overline{3}m$ #227. We used FINDSYM to shift this to our standard setting 2.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{3}{8} \, \mathbf{a}_{1}+\frac{3}{8} \, \mathbf{a}_{2}+\frac{3}{8} \, \mathbf{a}_{3}$ | = | $\frac{3}{8}a \,\mathbf{\hat{x}}+\frac{3}{8}a \,\mathbf{\hat{y}}+\frac{3}{8}a \,\mathbf{\hat{z}}$ | (8b) | Mg I |
| $\mathbf{B_{2}}$ | = | $\frac{5}{8} \, \mathbf{a}_{1}+\frac{5}{8} \, \mathbf{a}_{2}+\frac{5}{8} \, \mathbf{a}_{3}$ | = | $\frac{5}{8}a \,\mathbf{\hat{x}}+\frac{5}{8}a \,\mathbf{\hat{y}}+\frac{5}{8}a \,\mathbf{\hat{z}}$ | (8b) | Mg I |
| $\mathbf{B_{3}}$ | = | $0$ | = | $0$ | (16c) | Li I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}$ | (16c) | Li I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (16c) | Li I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (16c) | Li I |
| $\mathbf{B_{7}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (32e) | H I |
| $\mathbf{B_{8}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- \left(3 x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (32e) | H I |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}- \left(3 x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32e) | H I |
| $\mathbf{B_{10}}$ | = | $- \left(3 x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32e) | H I |
| $\mathbf{B_{11}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\left(3 x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (32e) | H I |
| $\mathbf{B_{12}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (32e) | H I |
| $\mathbf{B_{13}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\left(3 x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32e) | H I |
| $\mathbf{B_{14}}$ | = | $\left(3 x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{4}\right) \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32e) | H I |
| $\mathbf{B_{15}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+\left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{16}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}- \left(2 x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{17}}$ | = | $\left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(2 x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{18}}$ | = | $- \left(2 x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}- a \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{19}}$ | = | $\left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a z_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{20}}$ | = | $- \left(2 x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a z_{4} \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{21}}$ | = | $z_{4} \, \mathbf{a}_{1}+\left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(2 x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{22}}$ | = | $z_{4} \, \mathbf{a}_{1}- \left(2 x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{23}}$ | = | $z_{4} \, \mathbf{a}_{1}+\left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{24}}$ | = | $z_{4} \, \mathbf{a}_{1}- \left(2 x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{25}}$ | = | $- \left(2 x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+\left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{26}}$ | = | $\left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}- \left(2 x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{27}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}+\left(2 x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{28}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- \left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{29}}$ | = | $- \left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(2 x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{30}}$ | = | $\left(2 x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}+a \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{31}}$ | = | $- \left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}+\left(2 x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{32}}$ | = | $\left(2 x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- \left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{33}}$ | = | $- z_{4} \, \mathbf{a}_{1}- \left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{34}}$ | = | $- z_{4} \, \mathbf{a}_{1}+\left(2 x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{35}}$ | = | $- z_{4} \, \mathbf{a}_{1}- \left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(2 x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{36}}$ | = | $- z_{4} \, \mathbf{a}_{1}+\left(2 x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{37}}$ | = | $\left(2 x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a z_{4} \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (96g) | H II |
| $\mathbf{B_{38}}$ | = | $- \left(2 x_{4} - z_{4}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a z_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (96g) | H II |
References
- Y. Sun, J. Lv, Y. Xie, H. Liu, and Y. Ma, Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure, Phys. Rev. Lett. 123, 097001 (2019), doi:10.1103/PhysRevLett.123.097001.
First cited in
- D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A16B2C_cF152_227_eg_c_b --params=$a,x_{3},x_{4},z_{4}$