H2S (70 GPa) Structure: A2B_oP12_26_abc_ab
| Prototype | : | H2S |
| AFLOW prototype label | : | A2B_oP12_26_abc_ab |
| Strukturbericht designation | : | None |
| Pearson symbol | : | oP12 |
| Space group number | : | 26 |
| Space group symbol | : | $Pmc2_{1}$ |
| AFLOW prototype command | : | aflow --proto=A2B_oP12_26_abc_ab --params=$a,b/a,c/a,y_{1},z_{1},y_{2},z_{2},y_{3},z_{3},y_{4},z_{4},x_{5},y_{5},z_{5}$ |
- This structure was found by first-principles electronic structure calculations and is predicted to be the stable structure of H2S in the range $40 - 80 GPa. The data presented here was computed at 70 GPa. H2S (A2B_oP12_26_abc_ab, H2S) and $\beta$–SeO2 (A2B_oP12_26_abc_ab, SeO2) have the same AFLOW prototype label. They are generated by the same symmetry operations with different sets of parameters (––params) specified in their corresponding CIF files.
Simple Orthorhombic primitive vectors:
\[
\begin{array}{ccc}
\mathbf{a}_1 & = & a \, \mathbf{\hat{x}} \\
\mathbf{a}_2 & = & b \, \mathbf{\hat{y}} \\
\mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\
\end{array}
\]
Basis vectors:
\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & y_{1} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3} & = & y_{1}b \, \mathbf{\hat{y}} + z_{1}c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{H I} \\ \mathbf{B}_{2} & = & -y_{1} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{1}\right) \, \mathbf{a}_{3} & = & -y_{1}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{1}\right)c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{H I} \\ \mathbf{B}_{3} & = & y_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & y_{2}b \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{S I} \\ \mathbf{B}_{4} & = & -y_{2} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{2}\right) \, \mathbf{a}_{3} & = & -y_{2}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{S I} \\ \mathbf{B}_{5} & = & \frac{1}{2} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(2b\right) & \mbox{H II} \\ \mathbf{B}_{6} & = & \frac{1}{2} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)c \, \mathbf{\hat{z}} & \left(2b\right) & \mbox{H II} \\ \mathbf{B}_{7} & = & \frac{1}{2} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(2b\right) & \mbox{S II} \\ \mathbf{B}_{8} & = & \frac{1}{2} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{4}\right)c \, \mathbf{\hat{z}} & \left(2b\right) & \mbox{S II} \\ \mathbf{B}_{9} & = & x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{H III} \\ \mathbf{B}_{10} & = & -x_{5} \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{5}\right) \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{5}\right)c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{H III} \\ \mathbf{B}_{11} & = & x_{5} \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{5}\right) \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{5}\right)c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{H III} \\ \mathbf{B}_{12} & = & -x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{H III} \\ \end{array} \]References
- Y. Li, J. Hao, H. Liu, Y. Li, and Y. Ma, The metallization and superconductivity of dense hydrogen sulfide, J. Chem. Phys. 140, 174712 (2014), doi:10.1063/1.4874158.