AFLOW Prototype: A2B3C_hP48_147_2d2g_4g_abef-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/B1DH
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https://aflow.org/p/A2B3C_hP48_147_2d2g_4g_abef-001
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PDF Version
Prototype | B$_{2}$Ru$_{3}$U |
AFLOW prototype label | A2B3C_hP48_147_2d2g_4g_abef-001 |
ICSD | 44578 |
Pearson symbol | hP48 |
Space group number | 147 |
Space group symbol | $P\overline{3}$ |
AFLOW prototype command |
aflow --proto=A2B3C_hP48_147_2d2g_4g_abef-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak z_{12}$ |
UOs$_{3}$B$_{2}$
Basis vectors
Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
---|---|---|---|---|---|---|
$\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | U I |
$\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | U II |
$\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2d) | B I |
$\mathbf{B_{4}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2d) | B I |
$\mathbf{B_{5}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2d) | B II |
$\mathbf{B_{6}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2d) | B II |
$\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}$ | (3e) | U III |
$\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}$ | (3e) | U III |
$\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (3e) | U III |
$\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3f) | U IV |
$\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{4}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3f) | U IV |
$\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3f) | U IV |
$\mathbf{B_{13}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{7} + y_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{7} - y_{7}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (6g) | B III |
$\mathbf{B_{14}}$ | = | $- y_{7} \, \mathbf{a}_{1}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{7} - 2 y_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (6g) | B III |
$\mathbf{B_{15}}$ | = | $- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{7} - y_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (6g) | B III |
$\mathbf{B_{16}}$ | = | $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{7} + y_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{7} - y_{7}\right) \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (6g) | B III |
$\mathbf{B_{17}}$ | = | $y_{7} \, \mathbf{a}_{1}- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{7} + 2 y_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (6g) | B III |
$\mathbf{B_{18}}$ | = | $\left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{7} - y_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (6g) | B III |
$\mathbf{B_{19}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{8} + y_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{8} - y_{8}\right) \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (6g) | B IV |
$\mathbf{B_{20}}$ | = | $- y_{8} \, \mathbf{a}_{1}+\left(x_{8} - y_{8}\right) \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{8} - 2 y_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (6g) | B IV |
$\mathbf{B_{21}}$ | = | $- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{8} - y_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (6g) | B IV |
$\mathbf{B_{22}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{8} + y_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{8} - y_{8}\right) \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (6g) | B IV |
$\mathbf{B_{23}}$ | = | $y_{8} \, \mathbf{a}_{1}- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{8} + 2 y_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (6g) | B IV |
$\mathbf{B_{24}}$ | = | $\left(x_{8} - y_{8}\right) \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{8} - y_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (6g) | B IV |
$\mathbf{B_{25}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{9} + y_{9}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{9} - y_{9}\right) \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (6g) | Ru I |
$\mathbf{B_{26}}$ | = | $- y_{9} \, \mathbf{a}_{1}+\left(x_{9} - y_{9}\right) \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{9} - 2 y_{9}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (6g) | Ru I |
$\mathbf{B_{27}}$ | = | $- \left(x_{9} - y_{9}\right) \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{9} - y_{9}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (6g) | Ru I |
$\mathbf{B_{28}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{9} + y_{9}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{9} - y_{9}\right) \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (6g) | Ru I |
$\mathbf{B_{29}}$ | = | $y_{9} \, \mathbf{a}_{1}- \left(x_{9} - y_{9}\right) \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{9} + 2 y_{9}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (6g) | Ru I |
$\mathbf{B_{30}}$ | = | $\left(x_{9} - y_{9}\right) \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{9} - y_{9}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (6g) | Ru I |
$\mathbf{B_{31}}$ | = | $x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{10} + y_{10}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{10} - y_{10}\right) \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (6g) | Ru II |
$\mathbf{B_{32}}$ | = | $- y_{10} \, \mathbf{a}_{1}+\left(x_{10} - y_{10}\right) \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{10} - 2 y_{10}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (6g) | Ru II |
$\mathbf{B_{33}}$ | = | $- \left(x_{10} - y_{10}\right) \, \mathbf{a}_{1}- x_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{10} - y_{10}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (6g) | Ru II |
$\mathbf{B_{34}}$ | = | $- x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{10} + y_{10}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{10} - y_{10}\right) \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (6g) | Ru II |
$\mathbf{B_{35}}$ | = | $y_{10} \, \mathbf{a}_{1}- \left(x_{10} - y_{10}\right) \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{10} + 2 y_{10}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{10} \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (6g) | Ru II |
$\mathbf{B_{36}}$ | = | $\left(x_{10} - y_{10}\right) \, \mathbf{a}_{1}+x_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{10} - y_{10}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{10} \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (6g) | Ru II |
$\mathbf{B_{37}}$ | = | $x_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{11} + y_{11}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{11} - y_{11}\right) \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (6g) | Ru III |
$\mathbf{B_{38}}$ | = | $- y_{11} \, \mathbf{a}_{1}+\left(x_{11} - y_{11}\right) \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{11} - 2 y_{11}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (6g) | Ru III |
$\mathbf{B_{39}}$ | = | $- \left(x_{11} - y_{11}\right) \, \mathbf{a}_{1}- x_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{11} - y_{11}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (6g) | Ru III |
$\mathbf{B_{40}}$ | = | $- x_{11} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{11} + y_{11}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{11} - y_{11}\right) \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (6g) | Ru III |
$\mathbf{B_{41}}$ | = | $y_{11} \, \mathbf{a}_{1}- \left(x_{11} - y_{11}\right) \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{11} + 2 y_{11}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{11} \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (6g) | Ru III |
$\mathbf{B_{42}}$ | = | $\left(x_{11} - y_{11}\right) \, \mathbf{a}_{1}+x_{11} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{11} - y_{11}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{11} \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (6g) | Ru III |
$\mathbf{B_{43}}$ | = | $x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{12} + y_{12}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{12} - y_{12}\right) \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (6g) | Ru IV |
$\mathbf{B_{44}}$ | = | $- y_{12} \, \mathbf{a}_{1}+\left(x_{12} - y_{12}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{12} - 2 y_{12}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (6g) | Ru IV |
$\mathbf{B_{45}}$ | = | $- \left(x_{12} - y_{12}\right) \, \mathbf{a}_{1}- x_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{12} - y_{12}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (6g) | Ru IV |
$\mathbf{B_{46}}$ | = | $- x_{12} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{12} + y_{12}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{12} - y_{12}\right) \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (6g) | Ru IV |
$\mathbf{B_{47}}$ | = | $y_{12} \, \mathbf{a}_{1}- \left(x_{12} - y_{12}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{12} + 2 y_{12}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{12} \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (6g) | Ru IV |
$\mathbf{B_{48}}$ | = | $\left(x_{12} - y_{12}\right) \, \mathbf{a}_{1}+x_{12} \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{12} - y_{12}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{12} \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (6g) | Ru IV |