PrRu$_{4}$P$_{12}$ Structure: A12BC4_cP34_195_2j_ab_2e-001
| Prototype | P$_{12}$PrRu$_{4}$ |
| AFLOW prototype label | A12BC4_cP34_195_2j_ab_2e-001 |
| ICSD | 55834 |
| Pearson symbol | cP34 |
| Space group number | 195 |
| Space group symbol | $P23$ |
| AFLOW prototype command |
aflow --proto=A12BC4_cP34_195_2j_ab_2e-001
--params=$a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}$ |
- (Lee, 2004) give two refinements of this structure, in space group $P23$ #195 and space group $Pm\overline{3}$ #200, both with the same $R$ factor. We show the results for $P23$. AFLOW the difference between the two structures to be quite small.
- Using its default tolerance, AFLOW places this structure in space group $Im\overline{3}$ #204, with all the atoms of a given species located on one Wyckoff position. It is likely that first-principles calculations will relax into that space group.
- The reported $P23$ structure can be recovered using the commmand
- aflow --proto=A12BC4_cP34_195_2j_ab_2e:P:Pr:Ru --params=a,x$_{3}$,x$_{4}$,x$_{5}$,y$_{5}$,z$_{5}$,x$_{6}$,y$_{6}$,z$_{6}$ --tolerance=0.001.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Pr I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (1b) | Pr II |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (4e) | Ru I |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (4e) | Ru I |
| $\mathbf{B_{5}}$ | = | $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (4e) | Ru I |
| $\mathbf{B_{6}}$ | = | $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (4e) | Ru I |
| $\mathbf{B_{7}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (4e) | Ru II |
| $\mathbf{B_{8}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (4e) | Ru II |
| $\mathbf{B_{9}}$ | = | $- x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (4e) | Ru II |
| $\mathbf{B_{10}}$ | = | $x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (4e) | Ru II |
| $\mathbf{B_{11}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}+a z_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{12}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}+a z_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{13}}$ | = | $- x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}- a z_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{14}}$ | = | $x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}- a z_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{15}}$ | = | $z_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+y_{5} \, \mathbf{a}_{3}$ | = | $a z_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a y_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{16}}$ | = | $z_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- y_{5} \, \mathbf{a}_{3}$ | = | $a z_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- a y_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{17}}$ | = | $- z_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+y_{5} \, \mathbf{a}_{3}$ | = | $- a z_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a y_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{18}}$ | = | $- z_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- y_{5} \, \mathbf{a}_{3}$ | = | $- a z_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- a y_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{19}}$ | = | $y_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}+a z_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{20}}$ | = | $- y_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}+a z_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{21}}$ | = | $y_{5} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}- a z_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{22}}$ | = | $- y_{5} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}- a z_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (12j) | P I |
| $\mathbf{B_{23}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a y_{6} \,\mathbf{\hat{y}}+a z_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{24}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- a y_{6} \,\mathbf{\hat{y}}+a z_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{25}}$ | = | $- x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+a y_{6} \,\mathbf{\hat{y}}- a z_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{26}}$ | = | $x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- a y_{6} \,\mathbf{\hat{y}}- a z_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{27}}$ | = | $z_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+y_{6} \, \mathbf{a}_{3}$ | = | $a z_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}+a y_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{28}}$ | = | $z_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- y_{6} \, \mathbf{a}_{3}$ | = | $a z_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}- a y_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{29}}$ | = | $- z_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+y_{6} \, \mathbf{a}_{3}$ | = | $- a z_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}+a y_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{30}}$ | = | $- z_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}- y_{6} \, \mathbf{a}_{3}$ | = | $- a z_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}- a y_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{31}}$ | = | $y_{6} \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $a y_{6} \,\mathbf{\hat{x}}+a z_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{32}}$ | = | $- y_{6} \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $- a y_{6} \,\mathbf{\hat{x}}+a z_{6} \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{33}}$ | = | $y_{6} \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $a y_{6} \,\mathbf{\hat{x}}- a z_{6} \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
| $\mathbf{B_{34}}$ | = | $- y_{6} \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $- a y_{6} \,\mathbf{\hat{x}}- a z_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (12j) | P II |
References
- C. H. Lee, H. Matsuhata, H. Yamaguchi, C. Sekine, K. Kihou, and I. Shirotani, A study of the crystal structure at low temperature in the metal–insulator transition compound PrRu$_{4}$P$_{12}$}, J. Magn. Magn. Mater. \textbf{272-276, 426–427 (2004), doi:10.1016/j.jmmm.2003.12.433.
- H. T. Stokes and D. M. Hatch, FINDSYM: program for identifying the space-group symmetry of a crystal, J. Appl. Crystallogr. 38, 237–238 (2005), doi:10.1107/S0021889804031528.
- D. Hicks, C. Oses, E. Gossett, G. Gomez, R. H. Taylor, C. Toher, M. J. Mehl, O. Levy, and S. Curtarolo, AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals, Acta Crystallogr. Sect. A 74, 184–203 (2018), doi:10.1107/S2053273318003066.
- A. L. Speck, Single-crystal structure validation with the program PLATON, J. Appl. Crystallogr. 36, 7–13 (2003), doi:10.1107/S0021889802022112.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=A12BC4_cP34_195_2j_ab_2e --params=$a,x_{3},x_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}$