AFLOW Prototype: AB3_tP8_113_a_ce
Prototype | : | BaS3 |
AFLOW prototype label | : | AB3_tP8_113_a_ce |
Strukturbericht designation | : | $D0_{17}$ |
Pearson symbol | : | tP8 |
Space group number | : | 113 |
Space group symbol | : | $\text{P}\bar{4}\text{2}_{1}\text{m}$ |
AFLOW prototype command | : | aflow --proto=AB3_tP8_113_a_ce --params=$a$,$c/a$,$z_{2}$,$x_{3}$,$z_{3}$ |
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & =&0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & =&0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \text{Ba} \\ \mathbf{B}_{2} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{y}}& \left(2a\right) & \text{Ba} \\ \mathbf{B}_{3} & =&\frac12 \, \mathbf{a}_{2}+ z_{2} \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{y}}+ z_{2} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \text{S I} \\ \mathbf{B}_{4} & =&\frac12 \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}- z_{2} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \text{S I} \\ \mathbf{B}_{5} & =&x_{3} \, \mathbf{a}_{1}+ \left(\frac12 + x_{3}\right) \, \mathbf{a}_{2}+ z_{3} \, \mathbf{a}_{3}& =&x_{3} \, a \, \mathbf{\hat{x}}+ \left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{y}}+ z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \text{S II} \\ \mathbf{B}_{6} & =&- x_{3} \, \mathbf{a}_{1}+ \left(\frac12 - x_{3}\right) \, \mathbf{a}_{2}+ z_{3} \, \mathbf{a}_{3}& =&- x_{3} \, a \, \mathbf{\hat{x}}+ \left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{y}}+ z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \text{S II} \\ \mathbf{B}_{7} & =&\left(\frac12 + x_{3}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}& =&\left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{x}}- x_{3} \, a \, \mathbf{\hat{y}}- z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \text{S II} \\ \mathbf{B}_{8} & =&\left(\frac12 - x_{3}\right) \, \mathbf{a}_{1}+ x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}& =&\left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{x}}+ x_{3} \, a \, \mathbf{\hat{y}}- z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \text{S II} \\ \end{array} \]