MnBi$_{6}$Te$_{10}$ Structure: A6BC10_hR17_166_3c_a_5c-001
| Prototype | Bi$_{6}$MnTe$_{10}$ |
| AFLOW prototype label | A6BC10_hR17_166_3c_a_5c-001 |
| ICSD | 37568 |
| Pearson symbol | hR17 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A6BC10_hR17_166_3c_a_5c-001
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak x_{7}, \allowbreak x_{8}, \allowbreak x_{9}$ |
- The ICSD entry lists $x_{9}$ = 0.4446, while the text of (Aliev, 2019) gives 0.41446. The difference is large enough that xprototype declares the two lattices unmatchable. The value of 0.41446 gives atomic positions consistent with Fig. 5 of (Alieve, 2019) - all Bi-Mn-Te layers are terminated by Te surfaces - so we use that value.
- Hexagonal settings of this structure can be obtained with the option
--hex.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Mn I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (2c) | Bi I |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- c x_{2} \,\mathbf{\hat{z}}$ | (2c) | Bi I |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Bi II |
| $\mathbf{B_{5}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Bi II |
| $\mathbf{B_{6}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $c x_{4} \,\mathbf{\hat{z}}$ | (2c) | Bi III |
| $\mathbf{B_{7}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- c x_{4} \,\mathbf{\hat{z}}$ | (2c) | Bi III |
| $\mathbf{B_{8}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $c x_{5} \,\mathbf{\hat{z}}$ | (2c) | Te I |
| $\mathbf{B_{9}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $- c x_{5} \,\mathbf{\hat{z}}$ | (2c) | Te I |
| $\mathbf{B_{10}}$ | = | $x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $c x_{6} \,\mathbf{\hat{z}}$ | (2c) | Te II |
| $\mathbf{B_{11}}$ | = | $- x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $- c x_{6} \,\mathbf{\hat{z}}$ | (2c) | Te II |
| $\mathbf{B_{12}}$ | = | $x_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+x_{7} \, \mathbf{a}_{3}$ | = | $c x_{7} \,\mathbf{\hat{z}}$ | (2c) | Te III |
| $\mathbf{B_{13}}$ | = | $- x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- x_{7} \, \mathbf{a}_{3}$ | = | $- c x_{7} \,\mathbf{\hat{z}}$ | (2c) | Te III |
| $\mathbf{B_{14}}$ | = | $x_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+x_{8} \, \mathbf{a}_{3}$ | = | $c x_{8} \,\mathbf{\hat{z}}$ | (2c) | Te IV |
| $\mathbf{B_{15}}$ | = | $- x_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- x_{8} \, \mathbf{a}_{3}$ | = | $- c x_{8} \,\mathbf{\hat{z}}$ | (2c) | Te IV |
| $\mathbf{B_{16}}$ | = | $x_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}+x_{9} \, \mathbf{a}_{3}$ | = | $c x_{9} \,\mathbf{\hat{z}}$ | (2c) | Te V |
| $\mathbf{B_{17}}$ | = | $- x_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}- x_{9} \, \mathbf{a}_{3}$ | = | $- c x_{9} \,\mathbf{\hat{z}}$ | (2c) | Te V |
References
- Z. S. Alieva, I. R. Amiraslanov, D. I. Nasonova, A. V.Shevelkov, N. A. Abdullayev, Z. A. Jahangirli, E. N. Orujlu, M. M. Otrokov, N. T. Mamedov, M. B. Babanly, and E. V.Chulkov, Novel ternary layered manganese bismuth tellurides of the MnTe-Bi$_{2}$Te$_{3}$ system: Synthesis and crystal structure, J. Alloys Compd. 789, 443–450 (2019), doi:10.1016/j.jallcom.2019.03.030.
Found in
- J.-Q. Yan, Y. H. Liu, D. S. Parker, Y. Wu, A. A. Aczel, M. Matsuda, M. A. McGuire, and B. C. Sales, A-type antiferromagnetic order in MnBi$_{4}$Te$_{7}$ and MnBi$_{6}$Te$_{10}$ single crystals, Phys. Rev. Materials 4, 054202 (2020), doi:10.1103/PhysRevMaterials.4.054202.
Prototype Generator
aflow --proto=A6BC10_hR17_166_3c_a_5c --params=$a,c/a,x_{2},x_{3},x_{4},x_{5},x_{6},x_{7},x_{8},x_{9}$