Ni$_{3}$P ($D0_{e}$) Structure: A3B_tI32_82_3g_g-001
| Prototype | Ni$_{3}$P |
| AFLOW prototype label | A3B_tI32_82_3g_g-001 |
| Strukturbericht designation | $D0_{3}$ |
| ICSD | 626503 |
| Pearson symbol | tI32 |
| Space group number | 82 |
| Space group symbol | $I\overline{4}$ |
| AFLOW prototype command |
aflow --proto=A3B_tI32_82_3g_g-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
Cr$_{3}$P, Fe$_{3}$B, Fe$_{3}$P, Mn$_{3}$P, Mo$_{3}$P, Ti$_{3}$P, V$_{3}$P
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\left(y_{1} + z_{1}\right) \, \mathbf{a}_{1}+\left(x_{1} + z_{1}\right) \, \mathbf{a}_{2}+\left(x_{1} + y_{1}\right) \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (8g) | Ni I |
| $\mathbf{B_{2}}$ | = | $- \left(y_{1} - z_{1}\right) \, \mathbf{a}_{1}- \left(x_{1} - z_{1}\right) \, \mathbf{a}_{2}- \left(x_{1} + y_{1}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- a y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (8g) | Ni I |
| $\mathbf{B_{3}}$ | = | $- \left(x_{1} + z_{1}\right) \, \mathbf{a}_{1}+\left(y_{1} - z_{1}\right) \, \mathbf{a}_{2}- \left(x_{1} - y_{1}\right) \, \mathbf{a}_{3}$ | = | $a y_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (8g) | Ni I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} - z_{1}\right) \, \mathbf{a}_{1}- \left(y_{1} + z_{1}\right) \, \mathbf{a}_{2}+\left(x_{1} - y_{1}\right) \, \mathbf{a}_{3}$ | = | $- a y_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (8g) | Ni I |
| $\mathbf{B_{5}}$ | = | $\left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + z_{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (8g) | Ni II |
| $\mathbf{B_{6}}$ | = | $- \left(y_{2} - z_{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - z_{2}\right) \, \mathbf{a}_{2}- \left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (8g) | Ni II |
| $\mathbf{B_{7}}$ | = | $- \left(x_{2} + z_{2}\right) \, \mathbf{a}_{1}+\left(y_{2} - z_{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - y_{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (8g) | Ni II |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} - z_{2}\right) \, \mathbf{a}_{1}- \left(y_{2} + z_{2}\right) \, \mathbf{a}_{2}+\left(x_{2} - y_{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (8g) | Ni II |
| $\mathbf{B_{9}}$ | = | $\left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}+\left(x_{3} + z_{3}\right) \, \mathbf{a}_{2}+\left(x_{3} + y_{3}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8g) | Ni III |
| $\mathbf{B_{10}}$ | = | $- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}- \left(x_{3} - z_{3}\right) \, \mathbf{a}_{2}- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8g) | Ni III |
| $\mathbf{B_{11}}$ | = | $- \left(x_{3} + z_{3}\right) \, \mathbf{a}_{1}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8g) | Ni III |
| $\mathbf{B_{12}}$ | = | $\left(x_{3} - z_{3}\right) \, \mathbf{a}_{1}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8g) | Ni III |
| $\mathbf{B_{13}}$ | = | $\left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8g) | P I |
| $\mathbf{B_{14}}$ | = | $- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8g) | P I |
| $\mathbf{B_{15}}$ | = | $- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8g) | P I |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8g) | P I |
References
- S. Rundqvist, E. Hassler, and L. Lundvik, Refinement of the Ni$_{3}$P Structure, Acta Chem. Scand. 16, 242–243 (1962), doi:10.3891/acta.chem.scand.16-0242.
Prototype Generator
aflow --proto=A3B_tI32_82_3g_g --params=$a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}$