AFLOW Prototype: A5BC12D3_hP42_176_fh_a_2hi_h
Prototype | : | Ca5FO12P3 |
AFLOW prototype label | : | A5BC12D3_hP42_176_fh_a_2hi_h |
Strukturbericht designation | : | $H5_{7}$ |
Pearson symbol | : | hP42 |
Space group number | : | 176 |
Space group symbol | : | $P6_{3}/m$ |
AFLOW prototype command | : | aflow --proto=A5BC12D3_hP42_176_fh_a_2hi_h --params=$a$,$c/a$,$z_{2}$,$x_{3}$,$y_{3}$,$x_{4}$,$y_{4}$,$x_{5}$,$y_{5}$,$x_{6}$,$y_{6}$,$x_{7}$,$y_{7}$,$z_{7}$ |
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{4}c \, \mathbf{\hat{z}} & \left(2a\right) & \text{F} \\ \mathbf{B}_{2} & = & \frac{3}{4} \, \mathbf{a}_{3} & = & \frac{3}{4}c \, \mathbf{\hat{z}} & \left(2a\right) & \text{F} \\ \mathbf{B}_{3} & = & \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(4f\right) & \text{Ca I} \\ \mathbf{B}_{4} & = & \frac{2}{3} \, \mathbf{a}_{1} + \frac{1}{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{2}\right) \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(4f\right) & \text{Ca I} \\ \mathbf{B}_{5} & = & \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{1}{2\sqrt{3}}a \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(4f\right) & \text{Ca I} \\ \mathbf{B}_{6} & = & \frac{1}{3} \, \mathbf{a}_{1} + \frac{2}{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{2}\right) \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{2}\right)c \, \mathbf{\hat{z}} & \left(4f\right) & \text{Ca I} \\ \mathbf{B}_{7} & = & x_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + \frac{1}{4} \, \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}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{Ca II} \\ \mathbf{B}_{8} & = & -y_{3} \, \mathbf{a}_{1} + \left(x_{3}-y_{3}\right) \, \mathbf{a}_{2} + \frac{1}{4} \, \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}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{Ca II} \\ \mathbf{B}_{9} & = & \left(-x_{3}+y_{3}\right) \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2} + \frac{1}{4} \, \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}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{Ca II} \\ \mathbf{B}_{10} & = & -x_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + \frac{3}{4} \, \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}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{Ca II} \\ \mathbf{B}_{11} & = & y_{3} \, \mathbf{a}_{1} + \left(-x_{3}+y_{3}\right) \, \mathbf{a}_{2} + \frac{3}{4} \, \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}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{Ca II} \\ \mathbf{B}_{12} & = & \left(x_{3}-y_{3}\right) \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + \frac{3}{4} \, \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}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{Ca II} \\ \mathbf{B}_{13} & = & x_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + \frac{1}{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}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O I} \\ \mathbf{B}_{14} & = & -y_{4} \, \mathbf{a}_{1} + \left(x_{4}-y_{4}\right) \, \mathbf{a}_{2} + \frac{1}{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}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O I} \\ \mathbf{B}_{15} & = & \left(-x_{4}+y_{4}\right) \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} + \frac{1}{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}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O I} \\ \mathbf{B}_{16} & = & -x_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} + \frac{3}{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}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O I} \\ \mathbf{B}_{17} & = & y_{4} \, \mathbf{a}_{1} + \left(-x_{4}+y_{4}\right) \, \mathbf{a}_{2} + \frac{3}{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}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O I} \\ \mathbf{B}_{18} & = & \left(x_{4}-y_{4}\right) \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + \frac{3}{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}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O I} \\ \mathbf{B}_{19} & = & x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + \frac{1}{4} \, \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}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O II} \\ \mathbf{B}_{20} & = & -y_{5} \, \mathbf{a}_{1} + \left(x_{5}-y_{5}\right) \, \mathbf{a}_{2} + \frac{1}{4} \, \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}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O II} \\ \mathbf{B}_{21} & = & \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2} + \frac{1}{4} \, \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}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O II} \\ \mathbf{B}_{22} & = & -x_{5} \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2} + \frac{3}{4} \, \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}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O II} \\ \mathbf{B}_{23} & = & y_{5} \, \mathbf{a}_{1} + \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{2} + \frac{3}{4} \, \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}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O II} \\ \mathbf{B}_{24} & = & \left(x_{5}-y_{5}\right) \, \mathbf{a}_{1} + x_{5} \, \mathbf{a}_{2} + \frac{3}{4} \, \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}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{O II} \\ \mathbf{B}_{25} & = & x_{6} \, \mathbf{a}_{1} + y_{6} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{6}+y_{6}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{6}+y_{6}\right)a \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{P} \\ \mathbf{B}_{26} & = & -y_{6} \, \mathbf{a}_{1} + \left(x_{6}-y_{6}\right) \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{6}-y_{6}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{6}a \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{P} \\ \mathbf{B}_{27} & = & \left(-x_{6}+y_{6}\right) \, \mathbf{a}_{1}-x_{6} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \left(-x_{6}+\frac{1}{2}y_{6}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{6}a \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{P} \\ \mathbf{B}_{28} & = & -x_{6} \, \mathbf{a}_{1}-y_{6} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & -\frac{1}{2}\left(x_{6}+y_{6}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(x_{6}-y_{6}\right)a \, \mathbf{\hat{y}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{P} \\ \mathbf{B}_{29} & = & y_{6} \, \mathbf{a}_{1} + \left(-x_{6}+y_{6}\right) \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \left(-\frac{1}{2}x_{6}+y_{6}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}x_{6}a \, \mathbf{\hat{y}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{P} \\ \mathbf{B}_{30} & = & \left(x_{6}-y_{6}\right) \, \mathbf{a}_{1} + x_{6} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \left(x_{6}-\frac{1}{2}y_{6}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}y_{6}a \, \mathbf{\hat{y}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(6h\right) & \text{P} \\ \mathbf{B}_{31} & = & x_{7} \, \mathbf{a}_{1} + y_{7} \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{7}+y_{7}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{7}+y_{7}\right)a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{32} & = & -y_{7} \, \mathbf{a}_{1} + \left(x_{7}-y_{7}\right) \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{7}-y_{7}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{7}a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{33} & = & \left(-x_{7}+y_{7}\right) \, \mathbf{a}_{1}-x_{7} \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \left(-x_{7}+\frac{1}{2}y_{7}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{7}a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{34} & = & -x_{7} \, \mathbf{a}_{1}-y_{7} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{7}\right) \, \mathbf{a}_{3} & = & -\frac{1}{2}\left(x_{7}+y_{7}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(x_{7}-y_{7}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{7}\right)c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{35} & = & y_{7} \, \mathbf{a}_{1} + \left(-x_{7}+y_{7}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{7}\right) \, \mathbf{a}_{3} & = & \left(-\frac{1}{2}x_{7}+y_{7}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}x_{7}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{7}\right)c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{36} & = & \left(x_{7}-y_{7}\right) \, \mathbf{a}_{1} + x_{7} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{7}\right) \, \mathbf{a}_{3} & = & \left(x_{7}-\frac{1}{2}y_{7}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}y_{7}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{7}\right)c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{37} & = & -x_{7} \, \mathbf{a}_{1}-y_{7} \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & -\frac{1}{2}\left(x_{7}+y_{7}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(x_{7}-y_{7}\right)a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{38} & = & y_{7} \, \mathbf{a}_{1} + \left(-x_{7}+y_{7}\right) \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & \left(-\frac{1}{2}x_{7}+y_{7}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}x_{7}a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{39} & = & \left(x_{7}-y_{7}\right) \, \mathbf{a}_{1} + x_{7} \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & \left(x_{7}-\frac{1}{2}y_{7}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}y_{7}a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{40} & = & x_{7} \, \mathbf{a}_{1} + y_{7} \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{7}\right) \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{7}+y_{7}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{7}+y_{7}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{7}\right)c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{41} & = & -y_{7} \, \mathbf{a}_{1} + \left(x_{7}-y_{7}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{7}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{7}-y_{7}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{7}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{7}\right)c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \mathbf{B}_{42} & = & \left(-x_{7}+y_{7}\right) \, \mathbf{a}_{1}-x_{7} \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{7}\right) \, \mathbf{a}_{3} & = & \left(-x_{7}+\frac{1}{2}y_{7}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{7}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{7}\right)c \, \mathbf{\hat{z}} & \left(12i\right) & \text{O III} \\ \end{array} \]