ScRh6P4 Structure: A4B6C_hP11_143_bd_2d_a
| Prototype | : | ScRh6P4 |
| AFLOW prototype label | : | A4B6C_hP11_143_bd_2d_a |
| Strukturbericht designation | : | None |
| Pearson symbol | : | hP11 |
| Space group number | : | 143 |
| Space group symbol | : | $P3$ |
| AFLOW prototype command | : | aflow --proto=A4B6C_hP11_143_bd_2d_a --params=$a,c/a,z_{1},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5}$ |
- While FINDSYM identifies space group #143 for this structure (consistent with the reference), AFLOW–SYM and Platon identify #174 and #187, respectively. Lowering the tolerance value for AFLOW–SYM resolves the expected space group #143. Space groups #143, #174, and #187 are reasonable classifications since they are commensurate with subgroup relations.
Trigonal Hexagonal primitive vectors:
\[
\begin{array}{ccc}
\mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\
\mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\
\mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\
\end{array}
\]
Basis vectors:
\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & z_{1} \, \mathbf{a}_{3} & = & z_{1}c \, \mathbf{\hat{z}} & \left(1a\right) & \mbox{Sc} \\ \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{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(1b\right) & \mbox{P I} \\ \mathbf{B}_{3} & = & x_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{3}+y_{3}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{3}+y_{3}\right)a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(3d\right) & \mbox{P II} \\ \mathbf{B}_{4} & = & -y_{3} \, \mathbf{a}_{1} + \left(x_{3}-y_{3}\right) \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{3}-y_{3}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{3}a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(3d\right) & \mbox{P II} \\ \mathbf{B}_{5} & = & \left(-x_{3}+y_{3}\right) \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(-x_{3}+\frac{1}{2}y_{3}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{3}a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(3d\right) & \mbox{P II} \\ \mathbf{B}_{6} & = & x_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{4}+y_{4}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{4}+y_{4}\right)a \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(3d\right) & \mbox{Rh I} \\ \mathbf{B}_{7} & = & -y_{4} \, \mathbf{a}_{1} + \left(x_{4}-y_{4}\right) \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{4}-y_{4}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{4}a \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(3d\right) & \mbox{Rh I} \\ \mathbf{B}_{8} & = & \left(-x_{4}+y_{4}\right) \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(-x_{4}+\frac{1}{2}y_{4}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{4}a \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(3d\right) & \mbox{Rh I} \\ \mathbf{B}_{9} & = & x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{5}+y_{5}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{5}+y_{5}\right)a \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(3d\right) & \mbox{Rh II} \\ \mathbf{B}_{10} & = & -y_{5} \, \mathbf{a}_{1} + \left(x_{5}-y_{5}\right) \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{5}-y_{5}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{5}a \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(3d\right) & \mbox{Rh II} \\ \mathbf{B}_{11} & = & \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \left(-x_{5}+\frac{1}{2}y_{5}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{5}a \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(3d\right) & \mbox{Rh II} \\ \end{array} \]References
- U. Pfannenschmidt, U. C. Rodewald, and R. Pöttgen, Bismuth flux crystal growth of RERh6P4 (RE = Sc, Yb, Lu): new phosphides with a superstructure of the LiCo6P4 type, Monatsh. Chem. 142, 219–224 (2011), doi:10.1007/s00706-011-0450-5.
- 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, it 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. Spek, 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, ASM International (2013).