Sc-V (High-Pressure) Structure: A_hP6_178_a-001
- This high pressure phase of scandium becomes stable at 240 GPa. We use the experimental data at 242 GPa and 297K. This chiral structure could also have been presented in the enantiomorphic space group $P6_{5}22$ #179.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}$ | = | $\frac{1}{2}a x_{1} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}$ | (6a) | Sc I |
| $\mathbf{B_{2}}$ | = | $x_{1} \, \mathbf{a}_{2}+\frac{1}{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a x_{1} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}$ | (6a) | Sc I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\frac{2}{3} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+\frac{2}{3}c \,\mathbf{\hat{z}}$ | (6a) | Sc I |
| $\mathbf{B_{4}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a x_{1} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6a) | Sc I |
| $\mathbf{B_{5}}$ | = | $- x_{1} \, \mathbf{a}_{2}+\frac{5}{6} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a x_{1} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}+\frac{5}{6}c \,\mathbf{\hat{z}}$ | (6a) | Sc I |
| $\mathbf{B_{6}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+\frac{1}{6} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+\frac{1}{6}c \,\mathbf{\hat{z}}$ | (6a) | Sc I |
References
- Y. Akahama, H. Fujihisa, and H. Kawamura, New Helical Chain Structure for Scandium at 240 GPa, Phys. Rev. Lett. 94, 195503 (2005), doi:10.1103/PhysRevLett.94.195503.
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=A_hP6_178_a --params=$a,c/a,x_{1}$