PPrS$_{4}$ Structure: ABC4_tI96_142_e_ab_2g-001
| Prototype | PPrS$_{4}$ |
| AFLOW prototype label | ABC4_tI96_142_e_ab_2g-001 |
| ICSD | 201897 |
| Pearson symbol | tI96 |
| Space group number | 142 |
| Space group symbol | $I4_1/acd$ |
| AFLOW prototype command |
aflow --proto=ABC4_tI96_142_e_ab_2g-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}$ |
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{5}{8} \, \mathbf{a}_{1}+\frac{3}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (8a) | Pr I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{8} \, \mathbf{a}_{1}+\frac{5}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (8a) | Pr I |
| $\mathbf{B_{3}}$ | = | $\frac{7}{8} \, \mathbf{a}_{1}+\frac{1}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (8a) | Pr I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{8} \, \mathbf{a}_{1}+\frac{7}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (8a) | Pr I |
| $\mathbf{B_{5}}$ | = | $\frac{3}{8} \, \mathbf{a}_{1}+\frac{1}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (8b) | Pr II |
| $\mathbf{B_{6}}$ | = | $\frac{1}{8} \, \mathbf{a}_{1}+\frac{3}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- \frac{1}{8}c \,\mathbf{\hat{z}}$ | (8b) | Pr II |
| $\mathbf{B_{7}}$ | = | $\frac{5}{8} \, \mathbf{a}_{1}+\frac{7}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (8b) | Pr II |
| $\mathbf{B_{8}}$ | = | $\frac{7}{8} \, \mathbf{a}_{1}+\frac{5}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{5}{8}c \,\mathbf{\hat{z}}$ | (8b) | Pr II |
| $\mathbf{B_{9}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (16e) | P I |
| $\mathbf{B_{10}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (16e) | P I |
| $\mathbf{B_{11}}$ | = | $\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (16e) | P I |
| $\mathbf{B_{12}}$ | = | $- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{y}}$ | (16e) | P I |
| $\mathbf{B_{13}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- \left(x_{3} - \frac{3}{4}\right) \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (16e) | P I |
| $\mathbf{B_{14}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (16e) | P I |
| $\mathbf{B_{15}}$ | = | $- \left(x_{3} - \frac{3}{4}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{4}a \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (16e) | P I |
| $\mathbf{B_{16}}$ | = | $\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{4}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (16e) | P I |
| $\mathbf{B_{17}}$ | = | $\left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{18}}$ | = | $\left(- y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{19}}$ | = | $\left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(- y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{20}}$ | = | $- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(- x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{21}}$ | = | $\left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{22}}$ | = | $- \left(y_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{23}}$ | = | $\left(x_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{24}}$ | = | $- \left(x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{25}}$ | = | $- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{26}}$ | = | $\left(y_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{27}}$ | = | $- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(y_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{28}}$ | = | $\left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{29}}$ | = | $- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{30}}$ | = | $\left(y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{31}}$ | = | $\left(- x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{32}}$ | = | $\left(x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S I |
| $\mathbf{B_{33}}$ | = | $\left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{34}}$ | = | $\left(- y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{35}}$ | = | $\left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(- y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{5} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{5} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{36}}$ | = | $- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}+\left(y_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(- x_{5} + y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{5} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{5} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{37}}$ | = | $\left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{5} + y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{38}}$ | = | $- \left(y_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{39}}$ | = | $\left(x_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{5} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{40}}$ | = | $- \left(x_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{5} - \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{41}}$ | = | $- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{42}}$ | = | $\left(y_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{43}}$ | = | $- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(y_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{5} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{5} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{44}}$ | = | $\left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{5} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{5} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{45}}$ | = | $- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{46}}$ | = | $\left(y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{47}}$ | = | $\left(- x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{5} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
| $\mathbf{B_{48}}$ | = | $\left(x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{5} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32g) | S II |
References
- C. Wibbelmann, W. Brockner, B. Eisenmann, and H. Schäfer, Kristallstruktur und Schwingungsspektrum des Praseodym-ortho-Thiophosphates PrPS$_4$, Z. Naturforsch. 39a, 190–194 (1983).
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=ABC4_tI96_142_e_ab_2g --params=$a,c/a,x_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5}$