AlPS$_{4}$ Structure: ABC4_oP12_16_ae_bd_2u-001
| Prototype | AlPS$_{4}$ |
| AFLOW prototype label | ABC4_oP12_16_ae_bd_2u-001 |
| ICSD | 15910 |
| CCDC | 1596581 |
| Pearson symbol | oP12 |
| Space group number | 16 |
| Space group symbol | $P222$ |
| AFLOW prototype command |
aflow --proto=ABC4_oP12_16_ae_bd_2u-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}$ |
- Our original publication of this structure (Mehl, 2017) had numerous errors dating back to the original NRL website. We have corrected these errors here. This changed the AFLOW label from ABC4_oP12_16_ag_cd_2u to ABC4_oP12_16_ae_bd_2u. The old AFLOW link will redirect to this page.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (1b) | P I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1d) | P II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (1e) | Al II |
| $\mathbf{B_{5}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4u) | S I |
| $\mathbf{B_{6}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4u) | S I |
| $\mathbf{B_{7}}$ | = | $- x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4u) | S I |
| $\mathbf{B_{8}}$ | = | $x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4u) | S I |
| $\mathbf{B_{9}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4u) | S II |
| $\mathbf{B_{10}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4u) | S II |
| $\mathbf{B_{11}}$ | = | $- x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4u) | S II |
| $\mathbf{B_{12}}$ | = | $x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4u) | S II |
References
- A. Weiss and H. Schäfer, Zur Kenntnis vo Aluminiumthiophosphat AlPS$_4$, Naturwissenschaften 47, 495 (1960), doi:10.1007/BF00631053.
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comput. Mater. Sci. 136, S1–S828 (2017), doi:10.1016/j.commatsci.2017.01.017.
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=ABC4_oP12_16_ae_bd_2u --params=$a,b/a,c/a,x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}$