Low-Temperature ZrW$_{2}$O$_{8}$ Structure: A8B2C_cP44_198_2a2b_2a_a-001
| Prototype | O$_{8}$W$_{2}$Zr |
| AFLOW prototype label | A8B2C_cP44_198_2a2b_2a_a-001 |
| ICSD | 262061 |
| CCDC | 1719774 |
| Pearson symbol | cP44 |
| Space group number | 198 |
| Space group symbol | $P2_13$ |
| AFLOW prototype command |
aflow --proto=A8B2C_cP44_198_2a2b_2a_a-001
--params=$a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}$ |
- Unusually, both ZrW$_{2}$O$_{8}$ and HfW$_{2}$O$_{8}$ have a negative thermal expansion over temperatures ranging from 0.3K to 693K. (Evans, 1996)
- Below ≈423K these compounds are in this low-temperature ZrW$_{2}$O$_{8}$ structure, sometimes referred to as $\alpha$–ZrW$_{2}$O$_{8}$.
- Above the transition the compounds are in the somewhat disordered high-temperature ($\beta$) ZrW$_{2}$O$_{8}$ structure.
- We use the data taken for LT ZrW$_{2}$O$_{8}$ at 293K.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (4a) | O I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | O I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | O I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (4a) | O I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (4a) | O II |
| $\mathbf{B_{6}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | O II |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | O II |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (4a) | O II |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (4a) | W I |
| $\mathbf{B_{10}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | W I |
| $\mathbf{B_{11}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | W I |
| $\mathbf{B_{12}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (4a) | W I |
| $\mathbf{B_{13}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (4a) | W II |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | W II |
| $\mathbf{B_{15}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | W II |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (4a) | W II |
| $\mathbf{B_{17}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (4a) | Zr I |
| $\mathbf{B_{18}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Zr I |
| $\mathbf{B_{19}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Zr I |
| $\mathbf{B_{20}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (4a) | Zr I |
| $\mathbf{B_{21}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a y_{6} \,\mathbf{\hat{y}}+a z_{6} \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{22}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{6} \,\mathbf{\hat{y}}+a \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{23}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{24}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a z_{6} \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{25}}$ | = | $z_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+y_{6} \, \mathbf{a}_{3}$ | = | $a z_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}+a y_{6} \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{26}}$ | = | $\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- y_{6} \, \mathbf{a}_{3}$ | = | $a \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a y_{6} \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{27}}$ | = | $- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}+a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{28}}$ | = | $- z_{6} \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a z_{6} \,\mathbf{\hat{x}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{29}}$ | = | $y_{6} \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $a y_{6} \,\mathbf{\hat{x}}+a z_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{30}}$ | = | $- y_{6} \, \mathbf{a}_{1}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{6} \,\mathbf{\hat{x}}+a \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{31}}$ | = | $\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{32}}$ | = | $- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{2}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a z_{6} \,\mathbf{\hat{y}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O III |
| $\mathbf{B_{33}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{y}}+a z_{7} \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{34}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{y}}+a \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{35}}$ | = | $- x_{7} \, \mathbf{a}_{1}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+a \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{36}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a z_{7} \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{37}}$ | = | $z_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+y_{7} \, \mathbf{a}_{3}$ | = | $a z_{7} \,\mathbf{\hat{x}}+a x_{7} \,\mathbf{\hat{y}}+a y_{7} \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{38}}$ | = | $\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}- y_{7} \, \mathbf{a}_{3}$ | = | $a \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a y_{7} \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{39}}$ | = | $- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{7} \,\mathbf{\hat{y}}+a \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{40}}$ | = | $- z_{7} \, \mathbf{a}_{1}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a z_{7} \,\mathbf{\hat{x}}+a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{41}}$ | = | $y_{7} \, \mathbf{a}_{1}+z_{7} \, \mathbf{a}_{2}+x_{7} \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}+a z_{7} \,\mathbf{\hat{y}}+a x_{7} \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{42}}$ | = | $- y_{7} \, \mathbf{a}_{1}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}+a \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{43}}$ | = | $\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{7} \, \mathbf{a}_{3}$ | = | $a \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{7} \,\mathbf{\hat{z}}$ | (12b) | O IV |
| $\mathbf{B_{44}}$ | = | $- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{7} \, \mathbf{a}_{2}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a z_{7} \,\mathbf{\hat{y}}+a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O IV |
References
- J. S. O. Evans, T. A. Mary, T. Vogt, M. A. Subramanian, and A. W. Sleight, Negative Thermal Expansion in ZrW$_{2}$O$_{8}$ and HfW$_{2}$O$_{8}$, Chem. Mater. 8, 2809–2823 (1996), doi:10.1021/cm9602959.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A8B2C_cP44_198_2a2b_2a_a --params=$a,x_{1},x_{2},x_{3},x_{4},x_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7}$