In$_{3}$Se$_{4}$ Structure: A3B4_hR7_166_ac_2c-001
| Prototype | In$_{3}$Te$_{4}$ |
| AFLOW prototype label | A3B4_hR7_166_ac_2c-001 |
| ICSD | 44655 |
| CCDC | 1614010 |
| Pearson symbol | hR7 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A3B4_hR7_166_ac_2c-001
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}$ |
Other compounds with this structure
Bi$_{3}$Te$_{4}$, Fe$_{3}$S$_{4}$ (smythite), In$_{3}$Se$_{4}$
- (Geller, 1965) created this structure under pressures of about 35 kBar, but works such as (Villars, 2018) list it as the room temperature structure for In$_{3}$Te$_{4}$.
- In$_{3}$Te$_{4}$ and Sn$_{4}$P$_{3}$ have the same AFLOW prototype label, A3B4_hR7_166_ac_2c. They are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files. - 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) | In 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) | In II |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- c x_{2} \,\mathbf{\hat{z}}$ | (2c) | In II |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (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
- S. Geller, A. jayaraman, and J. G. W. Hull, Crystal chemistry and superconductivity of pressure-induced phases in the In-Te system, J. Phys. Chem. Solids 26, 353–361 (1965), doi:10.1016/0022-3697(65)90164-2.
- P. Villars, H. Okamoto, and K. Cenzual, eds., ASM Alloy Phase Diagram Database (ASM International, 2018), chap. Indium-Tellurium Binary Phase Diagram (1998 Budanova N.Y.). Copyright © 2006-2018 ASM International.
Found in
- G. Han, Z.-G. Chen, C. Sun, L. Yang, L. Cheng, Z. Li, W. Lu, Z. M. Gibbs, G. J. Snyder, K. Jack, J. Drennan, and J. Zou, A new crystal: layer-structured rhombohedral In$_{3}$Se$_{4}$, CrystEngComm 16, 393–398 (2014), doi:10.1039/c3ce41815d.
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A3B4_hR7_166_ac_2c --params=$a,c/a,x_{2},x_{3},x_{4}$