CrFe$_{3}$NiSn$_{5}$ Structure: AB_hP6_183_c_ab-001
| Prototype | CrFe$_{3}$NiSn$_{5}$ |
| AFLOW prototype label | AB_hP6_183_c_ab-001 |
| ICSD | 151719 |
| Pearson symbol | hP6 |
| Space group number | 183 |
| Space group symbol | $P6mm$ |
| AFLOW prototype command |
aflow --proto=AB_hP6_183_c_ab-001
--params=$a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}, \allowbreak z_{3}$ |
- Here, the sites labeled Fe are mixed occupation Fe$_{0.6}$Cr$_{0.2}$Ni$_{0.2}$. The Jmol image represents the M sites with
Xx
atoms. - Space group $P6mm$ #183 allows an arbitrary choice for the origin of the $z$-axis. Here we set the origin so that $z_{1} = 0$ for the Si-I (1a) site.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $z_{1} \, \mathbf{a}_{3}$ | = | $c z_{1} \,\mathbf{\hat{z}}$ | (1a) | Sn I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2b) | Sn II |
| $\mathbf{B_{3}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2b) | Sn II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (3c) | Fe I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (3c) | Fe I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{3} \,\mathbf{\hat{z}}$ | (3c) | Fe I |
References
- J. Huang, L. Zeng, and Z. Sun, X-ray powder diffraction data and Rietveld refinement of CrFe$_{3}$NiSn$_{5}$, Powder Diffraction 19, 372–374 (2004), doi:10.1154/1.1763153.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=AB_hP6_183_c_ab --params=$a,c/a,z_{1},z_{2},z_{3}$