AFLOW Prototype: AB3_mP16_11_2e_2e2f-001
If you are using this page, please cite:
H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters. X. Campilongo and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4. Submitted to Computational Materials Science.
Links to this page
https://aflow.org/p/A6R9
or
https://aflow.org/p/AB3_mP16_11_2e_2e2f-001
or
PDF Version
Prototype | NbPt$_{3}$ |
AFLOW prototype label | AB3_mP16_11_2e_2e2f-001 |
ICSD | 105201 |
Pearson symbol | mP16 |
Space group number | 11 |
Space group symbol | $P2_1/m$ |
AFLOW prototype command |
aflow --proto=AB3_mP16_11_2e_2e2f-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}$ |
TaPt$_{3}$
Basis vectors
Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
---|---|---|---|---|---|---|
$\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $\left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ | (2e) | Nb I |
$\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- \left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ | (2e) | Nb I |
$\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (2e) | Nb II |
$\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (2e) | Nb II |
$\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (2e) | Pt I |
$\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (2e) | Pt I |
$\mathbf{B_{7}}$ | = | $x_{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (2e) | Pt II |
$\mathbf{B_{8}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (2e) | Pt II |
$\mathbf{B_{9}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (4f) | Pt III |
$\mathbf{B_{10}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (4f) | Pt III |
$\mathbf{B_{11}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (4f) | Pt III |
$\mathbf{B_{12}}$ | = | $x_{5} \, \mathbf{a}_{1}- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (4f) | Pt III |
$\mathbf{B_{13}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (4f) | Pt IV |
$\mathbf{B_{14}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- \left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (4f) | Pt IV |
$\mathbf{B_{15}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- \left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}- c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (4f) | Pt IV |
$\mathbf{B_{16}}$ | = | $x_{6} \, \mathbf{a}_{1}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (4f) | Pt IV |