Provisional δ-Alane (AlH$_{3}$) Structure: AB3_tP64_85_2ceg_2cf5g-001
| Prototype | AlH$_{3}$ |
| AFLOW prototype label | AB3_tP64_85_2ceg_2cf5g-001 |
| Mineral name | δ-alane |
| ICSD | none |
| Pearson symbol | tP64 |
| Space group number | 85 |
| Space group symbol | $P4/n$ |
| AFLOW prototype command |
aflow --proto=AB3_tP64_85_2ceg_2cf5g-001
--params=$a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak z_{12}$ |
- Alane (AlH$_{3}$ or AlD$_{3}$) comes a variety of polymorphs (Brower, 1976) which can be accessed by using different preparation methods. We will add to this list as we obtain data on more of the crystal structures. Currently we have
- $\alpha$–Alane is the ground state, and has the rhombohedral FeF$_{3}$ ($D0_{12}$) structure,
- $\alpha'$–Alane, which takes the body-centered orthorhombic $\beta$–AlFe$_{3}$ structure.
- $\beta$–Alane is cubic,
- orthorhombic $\gamma$–Alane has two hydrogens bridging some of the aluminum atoms, and
- tetragonal $\delta$–Alane (this structure).
- We have not found experimental data for $\delta$-alane, and hence no ICSD entry. (Sun, 2009) used first-principles calculations to find the current structure, stating
that x-ray powder-diffraction patterns [give] simulated main-peak positions for AlH$_{3}$ [in] good agreement with experimental (Bower, 1976) $\delta$–AlH$_{3}$.
Since (Bower, 1976) did not extract a crystal structure from their data and we do not have any other confirmation that this is the correct structure we will list this as aprovisional
structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (2c) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (2c) | Al I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Al II |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Al II |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2c) | H I |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2c) | H I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2c) | H II |
| $\mathbf{B_{8}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2c) | H II |
| $\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4e) | Al III |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4e) | Al III |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4e) | Al III |
| $\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4e) | Al III |
| $\mathbf{B_{13}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4f) | H III |
| $\mathbf{B_{14}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4f) | H III |
| $\mathbf{B_{15}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4f) | H III |
| $\mathbf{B_{16}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4f) | H III |
| $\mathbf{B_{17}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8g) | Al IV |
| $\mathbf{B_{18}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8g) | Al IV |
| $\mathbf{B_{19}}$ | = | $- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $- a \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8g) | Al IV |
| $\mathbf{B_{20}}$ | = | $y_{7} \, \mathbf{a}_{1}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8g) | Al IV |
| $\mathbf{B_{21}}$ | = | $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8g) | Al IV |
| $\mathbf{B_{22}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8g) | Al IV |
| $\mathbf{B_{23}}$ | = | $\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $a \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8g) | Al IV |
| $\mathbf{B_{24}}$ | = | $- y_{7} \, \mathbf{a}_{1}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}+a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8g) | Al IV |
| $\mathbf{B_{25}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+a y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8g) | H IV |
| $\mathbf{B_{26}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8g) | H IV |
| $\mathbf{B_{27}}$ | = | $- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- a \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8g) | H IV |
| $\mathbf{B_{28}}$ | = | $y_{8} \, \mathbf{a}_{1}- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a y_{8} \,\mathbf{\hat{x}}- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8g) | H IV |
| $\mathbf{B_{29}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- a y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8g) | H IV |
| $\mathbf{B_{30}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8g) | H IV |
| $\mathbf{B_{31}}$ | = | $\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $a \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8g) | H IV |
| $\mathbf{B_{32}}$ | = | $- y_{8} \, \mathbf{a}_{1}+\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a y_{8} \,\mathbf{\hat{x}}+a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8g) | H IV |
| $\mathbf{B_{33}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+a y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (8g) | H V |
| $\mathbf{B_{34}}$ | = | $- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (8g) | H V |
| $\mathbf{B_{35}}$ | = | $- \left(y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $- a \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (8g) | H V |
| $\mathbf{B_{36}}$ | = | $y_{9} \, \mathbf{a}_{1}- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a y_{9} \,\mathbf{\hat{x}}- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (8g) | H V |
| $\mathbf{B_{37}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- a y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (8g) | H V |
| $\mathbf{B_{38}}$ | = | $\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (8g) | H V |
| $\mathbf{B_{39}}$ | = | $\left(y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $a \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (8g) | H V |
| $\mathbf{B_{40}}$ | = | $- y_{9} \, \mathbf{a}_{1}+\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- a y_{9} \,\mathbf{\hat{x}}+a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (8g) | H V |
| $\mathbf{B_{41}}$ | = | $x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+a y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (8g) | H VI |
| $\mathbf{B_{42}}$ | = | $- \left(x_{10} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{10} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $- a \left(x_{10} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{10} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (8g) | H VI |
| $\mathbf{B_{43}}$ | = | $- \left(y_{10} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $- a \left(y_{10} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (8g) | H VI |
| $\mathbf{B_{44}}$ | = | $y_{10} \, \mathbf{a}_{1}- \left(x_{10} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $a y_{10} \,\mathbf{\hat{x}}- a \left(x_{10} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (8g) | H VI |
| $\mathbf{B_{45}}$ | = | $- x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}- a y_{10} \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (8g) | H VI |
| $\mathbf{B_{46}}$ | = | $\left(x_{10} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{10} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $a \left(x_{10} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{10} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (8g) | H VI |
| $\mathbf{B_{47}}$ | = | $\left(y_{10} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $a \left(y_{10} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{10} \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (8g) | H VI |
| $\mathbf{B_{48}}$ | = | $- y_{10} \, \mathbf{a}_{1}+\left(x_{10} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- a y_{10} \,\mathbf{\hat{x}}+a \left(x_{10} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (8g) | H VI |
| $\mathbf{B_{49}}$ | = | $x_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}+a y_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (8g) | H VII |
| $\mathbf{B_{50}}$ | = | $- \left(x_{11} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{11} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $- a \left(x_{11} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{11} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (8g) | H VII |
| $\mathbf{B_{51}}$ | = | $- \left(y_{11} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $- a \left(y_{11} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (8g) | H VII |
| $\mathbf{B_{52}}$ | = | $y_{11} \, \mathbf{a}_{1}- \left(x_{11} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $a y_{11} \,\mathbf{\hat{x}}- a \left(x_{11} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (8g) | H VII |
| $\mathbf{B_{53}}$ | = | $- x_{11} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}- a y_{11} \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (8g) | H VII |
| $\mathbf{B_{54}}$ | = | $\left(x_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{11} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $a \left(x_{11} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{11} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (8g) | H VII |
| $\mathbf{B_{55}}$ | = | $\left(y_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{11} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $a \left(y_{11} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{11} \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (8g) | H VII |
| $\mathbf{B_{56}}$ | = | $- y_{11} \, \mathbf{a}_{1}+\left(x_{11} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- a y_{11} \,\mathbf{\hat{x}}+a \left(x_{11} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (8g) | H VII |
| $\mathbf{B_{57}}$ | = | $x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}+a y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (8g) | H VIII |
| $\mathbf{B_{58}}$ | = | $- \left(x_{12} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{12} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $- a \left(x_{12} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{12} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (8g) | H VIII |
| $\mathbf{B_{59}}$ | = | $- \left(y_{12} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $- a \left(y_{12} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (8g) | H VIII |
| $\mathbf{B_{60}}$ | = | $y_{12} \, \mathbf{a}_{1}- \left(x_{12} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $a y_{12} \,\mathbf{\hat{x}}- a \left(x_{12} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (8g) | H VIII |
| $\mathbf{B_{61}}$ | = | $- x_{12} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}- a y_{12} \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (8g) | H VIII |
| $\mathbf{B_{62}}$ | = | $\left(x_{12} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{12} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $a \left(x_{12} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{12} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (8g) | H VIII |
| $\mathbf{B_{63}}$ | = | $\left(y_{12} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{12} \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $a \left(y_{12} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{12} \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (8g) | H VIII |
| $\mathbf{B_{64}}$ | = | $- y_{12} \, \mathbf{a}_{1}+\left(x_{12} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- a y_{12} \,\mathbf{\hat{x}}+a \left(x_{12} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (8g) | H VIII |
References
- S. Sun, X. Ke, C. Chen, and I. Tanaka, First-principles prediction of low-energy structures for AlH$_{3}$, Phys. Rev. B 79, 024104 (2009), doi:10.1103/PhysRevB.79.024104.
- F. M. Brower, N. E. Matzek, P. F. Reigler, H. W. Rinn, C. B. Roberts, D. L. Schmidt, J. A. Snover, and K. Terada, Preparation and properties of aluminum hydride, J. Am. Chem. Soc. 98, 2450–2453 (1976), doi:10.1021/ja00425a011.
Prototype Generator
aflow --proto=AB3_tP64_85_2ceg_2cf5g --params=$a,c/a,z_{1},z_{2},z_{3},z_{4},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12}$