MnBi$_{2}$Te$_{4}$ Structure: A2BC4_hR7_166_c_a_2c-002
| Prototype | Bi$_{2}$MnTe$_{4}$ |
| AFLOW prototype label | A2BC4_hR7_166_c_a_2c-002 |
| ICSD | 37566 |
| Pearson symbol | hR7 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A2BC4_hR7_166_c_a_2c-002
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}$ |
Other compounds with this structure
GeAs$_{2}$Te$_{4}$, MnSb$_{2}$Te$_{4}$, SSe$_{2}$Bi$_{4}$, Bi$_{3}$Se$_{4}$, Se$_{3}$Bi$_{4}$
- We use the data taken at 10K. Except for the magnetic ordering there is no substantial change in the structure up to room temperature.
- The ICSD entry is from the room-temperature measurements of (Aliev, 2019).
- This structure is nearly identical to GeSb$_{2}$Te$_{4}$, but the ordering of the tellurium atoms is different in the two cases.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
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) | Te I |
| $\mathbf{B_{5}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Te I |
| $\mathbf{B_{6}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $c x_{4} \,\mathbf{\hat{z}}$ | (2c) | Te II |
| $\mathbf{B_{7}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- c x_{4} \,\mathbf{\hat{z}}$ | (2c) | Te II |
References
- J.-Q. Yan, Q. Zhang, T. Heitmann, Z. Huang, K. Y. Chen, J.-G. Cheng, W. Wu, D. Vaknin, B. C. Sales, and R. J. McQueeney, Crystal growth and magnetic structure of MnBi$_{2}$Te$_{4}$, Phys. Rev. Mat. 3, 064202 (2019), doi:10.1103/PhysRevMaterials.3.064202.
- Z. S. Aliev, 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.
Prototype Generator
aflow --proto=A2BC4_hR7_166_c_a_2c --params=$a,c/a,x_{2},x_{3},x_{4}$