KAl(MoO$_{4}$)$_{2}$: ABC2D8_hP12_164_a_b_d_di-001
| Prototype | AlKMo$_{2}$O$_{8}$ |
| AFLOW prototype label | ABC2D8_hP12_164_a_b_d_di-001 |
| ICSD | 28018 |
| CCDC | 1603167 |
| Pearson symbol | hP12 |
| Space group number | 164 |
| Space group symbol | $P\overline{3}m1$ |
| AFLOW prototype command |
aflow --proto=ABC2D8_hP12_164_a_b_d_di-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
BaFe(MgD$_{4}$)$_{2}$, BaZr(PO$_{4}$)$_{2}$, Cd$_{2}$(MoO$_{4}$)$_{2}$, CsAl(MoO$_{4}$)$_{2}$, CsCr(MoO$_{4}$)$_{2}$, CsFe(MoO$_{4}$)$_{2}$, CsV(MoO$_{4}$)$_{2}$, KFe(MoO$_{4}$)$_{2}$, KSc(MoO$_{4}$)$_{2}$, RbAl(MoO$_{4}$)$_{2}$, RbFe(MoO$_{4}$)$_{2}$, RbIn(MoO$_{4}$)$_{2}$, RbIn(WO$_{4}$)$_{2}$, SrFe(MgD$_{4}$)$_{2}$, TlAl(MoO$_{4}$)$_{2}$, TlSc(MoO$_{4}$)$_{2}$
- For similar structures, see K$_{2}$RbSc(PO$_{4}$)$_{2}$, which adds an additional pair of atoms on a third (4d) site, and is placed in the same structure type by the ICSD.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | K I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2d) | Mo I |
| $\mathbf{B_{4}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2d) | Mo I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2d) | O I |
| $\mathbf{B_{6}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2d) | O I |
| $\mathbf{B_{7}}$ | = | $x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- \sqrt{3}a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (6i) | O II |
| $\mathbf{B_{8}}$ | = | $x_{5} \, \mathbf{a}_{1}+2 x_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{5} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (6i) | O II |
| $\mathbf{B_{9}}$ | = | $- 2 x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{5} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (6i) | O II |
| $\mathbf{B_{10}}$ | = | $- x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $\sqrt{3}a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (6i) | O II |
| $\mathbf{B_{11}}$ | = | $2 x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{5} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (6i) | O II |
| $\mathbf{B_{12}}$ | = | $- x_{5} \, \mathbf{a}_{1}- 2 x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{5} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (6i) | O II |
References
- R. F. Klevtsova and P. V. Klevtsov, Synthesis and crystal structure of double molybdates KR(MoO$_{4}$)$_{2}$ for R(III) = Al, Sc, and Fe and tungstate KSc(WO$_{4}$)$_{2}$, Sov. Phys. Crystal. 15, 953–959 (1971). Translated from Kristallografiya 15, 953-959 (1970).
Found in
- {The Materials Project}, Materials Data on KAl(MoO4)2} (2020), doi:10.17188/1194359. {mp-19352.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=ABC2D8_hP12_164_a_b_d_di --params=$a,c/a,z_{3},z_{4},x_{5},z_{5}$