SrB$_{3}$C$_{3}$ Clathrate Structure: A3B3C_cP14_223_c_d_a-001
| Prototype | B$_{3}$C$_{3}$Sr |
| AFLOW prototype label | A3B3C_cP14_223_c_d_a-001 |
| CCDC | 1949948 |
| Pearson symbol | cP14 |
| Space group number | 223 |
| Space group symbol | $Pm\overline{3}n$ |
| AFLOW prototype command |
aflow --proto=A3B3C_cP14_223_c_d_a-001
--params=$a$ |
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Sr I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (2a) | Sr I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6c) | B I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6c) | B I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}$ | (6c) | B I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}$ | (6c) | B I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (6c) | B I |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (6c) | B I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (6d) | C I |
| $\mathbf{B_{10}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (6d) | C I |
| $\mathbf{B_{11}}$ | = | $\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6d) | C I |
| $\mathbf{B_{12}}$ | = | $\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6d) | C I |
| $\mathbf{B_{13}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (6d) | C I |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (6d) | C I |
References
- L. Zhu, G. M. Borstad, H. Liu, P. A. Guńka, M. Guerette, J.-A. Dolyniuk, Y. Meng, E. Greenberg, V. B. Prakapenka, B. L. Chaloux, A. Epshteyn, R. E. Cohen, and T. A. Strobel, Carbon-boron clathrates as a new class of sp$^3$-bonded framework materials, Sci. Adv. 6, eaay8361 (2020), doi:10.1126/sciadv.aay8361.
Found in
- Z. Tan, H. Zhang, X. Wu, J. Xing, Q. Zhang, and J. Zhu, New High-Performance Piezoelectric: Ferroelectric Carbon-Boron Clathrate, Phys. Rev. Lett. 130, 246802 (2023), doi:10.1103/PhysRevLett.130.246802.
Prototype Generator
aflow --proto=A3B3C_cP14_223_c_d_a --params=$a$