MnAl6 ($D2_{h}$) Structure: A6B_oC28_63_efg_c
| Prototype | : | MnAl6 |
| AFLOW prototype label | : | A6B_oC28_63_efg_c |
| Strukturbericht designation | : | $D2_{h}$ |
| Pearson symbol | : | oC28 |
| Space group number | : | 63 |
| Space group symbol | : | $Cmcm$ |
| AFLOW prototype command | : | aflow --proto=A6B_oC28_63_efg_c --params=$a,b/a,c/a,y_{1},x_{2},y_{3},z_{3},x_{4},y_{4}$ |
Base-centered Orthorhombic primitive vectors:
\[
\begin{array}{ccc}
\mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, b \, \mathbf{\hat{y}} \\
\mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} \\
\mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\
\end{array}
\]
Basis vectors:
\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & -y_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & y_{1}b \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{Mn} \\ \mathbf{B}_{2} & = & y_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & -y_{1}b \, \mathbf{\hat{y}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{Mn} \\ \mathbf{B}_{3} & = & x_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} & = & x_{2}a \, \mathbf{\hat{x}} & \left(8e\right) & \mbox{Al I} \\ \mathbf{B}_{4} & = & -x_{2} \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(8e\right) & \mbox{Al I} \\ \mathbf{B}_{5} & = & -x_{2} \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2} & = & -x_{2}a \, \mathbf{\hat{x}} & \left(8e\right) & \mbox{Al I} \\ \mathbf{B}_{6} & = & x_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(8e\right) & \mbox{Al I} \\ \mathbf{B}_{7} & = & -y_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & y_{3}b \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Al II} \\ \mathbf{B}_{8} & = & y_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & -y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)c \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Al II} \\ \mathbf{B}_{9} & = & -y_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{3} & = & y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} - z_{3}\right)c \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Al II} \\ \mathbf{B}_{10} & = & y_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & -y_{3}b \, \mathbf{\hat{y}}-z_{3}c \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Al II} \\ \mathbf{B}_{11} & = & \left(x_{4}-y_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}+y_{4}\right) \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(8g\right) & \mbox{Al III} \\ \mathbf{B}_{12} & = & \left(-x_{4}+y_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}-y_{4}\right) \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(8g\right) & \mbox{Al III} \\ \mathbf{B}_{13} & = & \left(-x_{4}-y_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}+y_{4}\right) \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(8g\right) & \mbox{Al III} \\ \mathbf{B}_{14} & = & \left(x_{4}+y_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}-y_{4}\right) \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(8g\right) & \mbox{Al III} \\ \end{array} \]References
- A. Kontio and P. Coppens, New study of the structure of MnAl6, Acta Crystallogr. Sect. B Struct. Sci. 37, 433–435 (1981), doi:10.1107/S0567740881003191.