KV$_{3}$Sb$_{5}$ Structure: AB5C3_hP9_191_b_ah_f-001
Other compounds with this structure
CsTi$_{3}$Bi$_{5}$, CsV$_{3}$Sb$_{5}$, RbV$_{3}$Sb$_{5}$
- (Ortiz, 2019) found that their KV$_{3}$Sb$_{5}$ samples were potassium deficient, with 8-15% vacancies on the (1a) potassium site. Both CsV$_{3}$Sb$_{5}$ and RbV$_{3}$Sb$_{5}$ were stoichiometric.
- This is a kagome structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Sb I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | K I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}$ | (3f) | V I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}$ | (3f) | V I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (3f) | V I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Sb II |
| $\mathbf{B_{7}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Sb II |
| $\mathbf{B_{8}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Sb II |
| $\mathbf{B_{9}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Sb II |
References
- B. R. Ortiz, L. C. Gomes, J. R. Morey, M. Winiarski, M. Bordelon, J. S. Mangum, I. W. H. Oswald, J. A. Rodriguez-Rivera, J. R. Neilson, S. D. Wilson, E. Ertekin, T. M. McQueen, and E. S. Toberer, New kagome prototype materials: discovery of KV$_{3}$Sb$_{5}$,RbV$_{3}$Sb$_{5}$, and CsV$_{3}$Sb$_{5}$, Phys. Rev. Materials 3, 094407 (2019), doi:10.1103/PhysRevMaterials.3.094407.
Found in
- B. R. Ortiz, S. M. L. Teicher, Y. Hu, J. L. Zuo, P. M. Sarte, E. C. Schueller, A. M. M. Abeykoon, M. J. Krogstad, S. Rosenkranz, R. Osborn, R. Seshadri, L. Balents, J. He, and S. D. Wilson, CsV$_{3}$Sb$_{5}$: a $Z_{2}$ topological kagome metal with a superconducting ground state, Phys. Rev. Lett. 125, 247002 (2020), doi:10.1103/PhysRevLett.125.247002.
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=AB5C3_hP9_191_b_ah_f --params=$a,c/a,z_{4}$