Predicted Li$_{3}$AlP$_{2}$ Structure: AB3C2_oI96_73_f_3f_acde-001
| Prototype | AlLi$_{3}$P$_{2}$ |
| AFLOW prototype label | AB3C2_oI96_73_f_3f_acde-001 |
| ICSD | 186820 |
| Pearson symbol | oI96 |
| Space group number | 73 |
| Space group symbol | $Ibca$ |
| AFLOW prototype command |
aflow --proto=AB3C2_oI96_73_f_3f_acde-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak y_{3}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}$ |
Other compounds with this structure
Li$_{3}$AlAs$_{2}$, Li$_{3}$Ga$_{2}$
- The first experimental information we have for this structure is from (Juza, 1952), who placed the system in space group $Ibca$ #71 bu could not locate the lithium atoms, except to note that they are on a (16f) site.
- (Dadsetani, 2011) used this work as the starting point for first-principles calculations to minimize the total energy of the structure, including the positions of the lithium atoms, keeping the structure in space group $Ibca$, shown here.
- (Restle, 2020) used ball milling and annealing to produce samples of Li$_{3}$AlP$_{2}$ and Li$_{3}$GaP$_{2}$ and found them to be in space group $Cmce$ #64. While we believe that this work is correct, we present both structures.
- (Dadsetani, 2011) only gave one (16f) position for the lithium atoms, so we generated the other two sets by taking $x \rightarrow y \rightarrow z \rightarrow x$.
- ICSD entry 186820 is no longer in the database. This suggests that this structure was withdrawn, but we have no confirmation of that.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (8a) | P I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (8a) | P I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (8a) | P I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8a) | P I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{4}\right) \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8c) | P II |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{4}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8c) | P II |
| $\mathbf{B_{7}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- \left(x_{2} - \frac{3}{4}\right) \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8c) | P II |
| $\mathbf{B_{8}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\left(x_{2} + \frac{3}{4}\right) \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8c) | P II |
| $\mathbf{B_{9}}$ | = | $y_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}$ | (8d) | P III |
| $\mathbf{B_{10}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8d) | P III |
| $\mathbf{B_{11}}$ | = | $- y_{3} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- \left(y_{3} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}$ | (8d) | P III |
| $\mathbf{B_{12}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\left(y_{3} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}$ | (8d) | P III |
| $\mathbf{B_{13}}$ | = | $\left(z_{4} + \frac{1}{4}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8e) | P IV |
| $\mathbf{B_{14}}$ | = | $- \left(z_{4} - \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8e) | P IV |
| $\mathbf{B_{15}}$ | = | $- \left(z_{4} - \frac{3}{4}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8e) | P IV |
| $\mathbf{B_{16}}$ | = | $\left(z_{4} + \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}b \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8e) | P IV |
| $\mathbf{B_{17}}$ | = | $\left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16f) | Al I |
| $\mathbf{B_{18}}$ | = | $\left(- y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16f) | Al I |
| $\mathbf{B_{19}}$ | = | $\left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{5} + y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16f) | Al I |
| $\mathbf{B_{20}}$ | = | $- \left(y_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16f) | Al I |
| $\mathbf{B_{21}}$ | = | $- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16f) | Al I |
| $\mathbf{B_{22}}$ | = | $\left(y_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16f) | Al I |
| $\mathbf{B_{23}}$ | = | $- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16f) | Al I |
| $\mathbf{B_{24}}$ | = | $\left(y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16f) | Al I |
| $\mathbf{B_{25}}$ | = | $\left(y_{6} + z_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} + z_{6}\right) \, \mathbf{a}_{2}+\left(x_{6} + y_{6}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (16f) | Li I |
| $\mathbf{B_{26}}$ | = | $\left(- y_{6} + z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{6} - z_{6}\right) \, \mathbf{a}_{2}- \left(x_{6} + y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (16f) | Li I |
| $\mathbf{B_{27}}$ | = | $\left(y_{6} - z_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} + z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{6} + y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (16f) | Li I |
| $\mathbf{B_{28}}$ | = | $- \left(y_{6} + z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{6} - z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{6} - y_{6}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16f) | Li I |
| $\mathbf{B_{29}}$ | = | $- \left(y_{6} + z_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} + z_{6}\right) \, \mathbf{a}_{2}- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (16f) | Li I |
| $\mathbf{B_{30}}$ | = | $\left(y_{6} - z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{6} - z_{6}\right) \, \mathbf{a}_{2}+\left(x_{6} + y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (16f) | Li I |
| $\mathbf{B_{31}}$ | = | $- \left(y_{6} - z_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} + z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{6} - y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (16f) | Li I |
| $\mathbf{B_{32}}$ | = | $\left(y_{6} + z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- x_{6} + z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16f) | Li I |
| $\mathbf{B_{33}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} + y_{7}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16f) | Li II |
| $\mathbf{B_{34}}$ | = | $\left(- y_{7} + z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} + y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16f) | Li II |
| $\mathbf{B_{35}}$ | = | $\left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} + z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{7} + y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16f) | Li II |
| $\mathbf{B_{36}}$ | = | $- \left(y_{7} + z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} - z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16f) | Li II |
| $\mathbf{B_{37}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16f) | Li II |
| $\mathbf{B_{38}}$ | = | $\left(y_{7} - z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} + y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16f) | Li II |
| $\mathbf{B_{39}}$ | = | $- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} + z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{7} - y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16f) | Li II |
| $\mathbf{B_{40}}$ | = | $\left(y_{7} + z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- x_{7} + z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16f) | Li II |
| $\mathbf{B_{41}}$ | = | $\left(y_{8} + z_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} + z_{8}\right) \, \mathbf{a}_{2}+\left(x_{8} + y_{8}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (16f) | Li III |
| $\mathbf{B_{42}}$ | = | $\left(- y_{8} + z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{8} - z_{8}\right) \, \mathbf{a}_{2}- \left(x_{8} + y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- b \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (16f) | Li III |
| $\mathbf{B_{43}}$ | = | $\left(y_{8} - z_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} + z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{8} + y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (16f) | Li III |
| $\mathbf{B_{44}}$ | = | $- \left(y_{8} + z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{8} - z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{8} - y_{8}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16f) | Li III |
| $\mathbf{B_{45}}$ | = | $- \left(y_{8} + z_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} + z_{8}\right) \, \mathbf{a}_{2}- \left(x_{8} + y_{8}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (16f) | Li III |
| $\mathbf{B_{46}}$ | = | $\left(y_{8} - z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{8} - z_{8}\right) \, \mathbf{a}_{2}+\left(x_{8} + y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+b \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (16f) | Li III |
| $\mathbf{B_{47}}$ | = | $- \left(y_{8} - z_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} + z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{8} - y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (16f) | Li III |
| $\mathbf{B_{48}}$ | = | $\left(y_{8} + z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- x_{8} + z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16f) | Li III |
References
- M. Dadsetani and S. Namjoo, Electronic and Structural Properties of Li$_{3}$AlP$_{2}$ and Li$_{3}$AlAs$_{2}$ from First Principles, J. Mod. Phys. 2, 929–933 (2011), doi:10.4236/jmp.2011.29110.
- R. Juza and W. Schulz, Herstellung und Eigenschaften der Verbindungen Li$_{3}$AlP$_{2}$ und Li$_{3}$AlAs$_{2}$, Z. Anorganische und Allgemeine Chemie 269, 1–12 (1952), doi:10.1002/zaac.19522690102.
- T. M. F. Restle, J. V. Dums, G. Raudaschl-Sieber, and T. F. Fässler, Synthesis, Structure, Solid-State NMR Spectroscopy, and Electronic Structures of the Phosphidotrielates Li$_{3}$AlP$_{2}$ and Li$_{3}$GaP$_{2}$, Chem. Euro. J. 26, 6812–6819 (2020), doi:10.1002/chem.202000482.
Prototype Generator
aflow --proto=AB3C2_oI96_73_f_3f_acde --params=$a,b/a,c/a,x_{2},y_{3},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8}$