H$_{3}$S (130 GPa) Structure: A3B_hR4_160_b_a-001
- This structure was found by first-principles electronic structure calculations and is predicted to be the stable structure of H$_{3}$S for pressures between 90 and 150 GPa. When $c/a \rightarrow \sqrt{8}$, $x_{2} \rightarrow 1/2$ and $z_{2} \rightarrow 0$ this structure continuously evolves into the cubic 200 GPa H$_{3}$S structure.
- The data presented here was computed at 130 GPa.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $c x_{1} \,\mathbf{\hat{z}}$ | (1a) | S I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{2} - z_{2}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{2} - z_{2}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{2} + z_{2}\right) \,\mathbf{\hat{z}}$ | (3b) | H I |
| $\mathbf{B_{3}}$ | = | $z_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{2} - z_{2}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{2} - z_{2}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{2} + z_{2}\right) \,\mathbf{\hat{z}}$ | (3b) | H I |
| $\mathbf{B_{4}}$ | = | $x_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{\sqrt{3}}a \left(x_{2} - z_{2}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{2} + z_{2}\right) \,\mathbf{\hat{z}}$ | (3b) | H I |
References
- D. Duan, Y. Liu, F. T. D. Li, X. Huang, Z. Zhao, H. Yu, B. Liu, W. Tian, and T. Cui, Pressure-induced metallization of dense (H$_2$S)$_2$H$_2$ with high-T$_c$ superconductivity 4, 6968 (2014), doi:10.1038/srep06968.
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=A3B_hR4_160_b_a --params=$a,c/a,x_{1},x_{2},z_{2}$