Low Temperature Orthorhombic CH$_{3}$NH$_{3}$PbBr$_{3}$ Structure: A3BC6DE_oP48_62_cd_c_2c2d_c_a-001
| Prototype | Br$_{3}$CH$_{6}$NPb |
| AFLOW prototype label | A3BC6DE_oP48_62_cd_c_2c2d_c_a-001 |
| Pearson symbol | oP48 |
| Space group number | 62 |
| Space group symbol | $Pnma$ |
| AFLOW prototype command |
aflow --proto=A3BC6DE_oP48_62_cd_c_2c2d_c_a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}$ |
Other compounds with this structure
CD$_{3}$ND$_{3}$PbI$_{3}$
- CH$_{3}$NH$_{3}$PbBr$_{3}$ can be found in a variety of distorted perovskite ($E2_{1}$) structures, depending upon the temperature and pressure (Abia, 2022; Liang, 2023):
- This low temperature orthorhombic structure, stable below 145K.
- An intermediate temperature body-centered orthorhombic structure, stable from 145-157K.
- An intermediate temperature tetragonal structure, stable from 156-229K.
- The room-temperature cubic perovskite-like structure, stable above 229K.
- A cubic high-pressure Phase II structure, stable from 0.9-1.8 GPa.
- An orthorhombic Phase III structure, stable from 1.8-4.6 GPa.
- Another orthorhombic Phase IV structure was found by (Liang, 2023), but the atomic positions have yet to be calculated.
- We report the measurements taken at 2K.
- The origin has been shifted by 1/2 c $\hat{z}$ to move the lead atoms from the (4b) site used by (Abia, 2022) to the (4a) site.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Pb I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | Pb I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4a) | Pb I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | Pb I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Br I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Br I |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Br I |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Br I |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4c) | C I |
| $\mathbf{B_{10}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | C I |
| $\mathbf{B_{11}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4c) | C I |
| $\mathbf{B_{12}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | C I |
| $\mathbf{B_{13}}$ | = | $x_{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4c) | H I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | H I |
| $\mathbf{B_{15}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4c) | H I |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | H I |
| $\mathbf{B_{17}}$ | = | $x_{5} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4c) | H II |
| $\mathbf{B_{18}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | H II |
| $\mathbf{B_{19}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4c) | H II |
| $\mathbf{B_{20}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | H II |
| $\mathbf{B_{21}}$ | = | $x_{6} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4c) | N I |
| $\mathbf{B_{22}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | N I |
| $\mathbf{B_{23}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4c) | N I |
| $\mathbf{B_{24}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | N I |
| $\mathbf{B_{25}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8d) | Br II |
| $\mathbf{B_{26}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | Br II |
| $\mathbf{B_{27}}$ | = | $- x_{7} \, \mathbf{a}_{1}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8d) | Br II |
| $\mathbf{B_{28}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | Br II |
| $\mathbf{B_{29}}$ | = | $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (8d) | Br II |
| $\mathbf{B_{30}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | Br II |
| $\mathbf{B_{31}}$ | = | $x_{7} \, \mathbf{a}_{1}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (8d) | Br II |
| $\mathbf{B_{32}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | Br II |
| $\mathbf{B_{33}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8d) | H III |
| $\mathbf{B_{34}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | H III |
| $\mathbf{B_{35}}$ | = | $- x_{8} \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+b \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8d) | H III |
| $\mathbf{B_{36}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | H III |
| $\mathbf{B_{37}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (8d) | H III |
| $\mathbf{B_{38}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | H III |
| $\mathbf{B_{39}}$ | = | $x_{8} \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}- b \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (8d) | H III |
| $\mathbf{B_{40}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | H III |
| $\mathbf{B_{41}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (8d) | H IV |
| $\mathbf{B_{42}}$ | = | $- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | H IV |
| $\mathbf{B_{43}}$ | = | $- x_{9} \, \mathbf{a}_{1}+\left(y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+b \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (8d) | H IV |
| $\mathbf{B_{44}}$ | = | $\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | H IV |
| $\mathbf{B_{45}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (8d) | H IV |
| $\mathbf{B_{46}}$ | = | $\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | H IV |
| $\mathbf{B_{47}}$ | = | $x_{9} \, \mathbf{a}_{1}- \left(y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}- b \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (8d) | H IV |
| $\mathbf{B_{48}}$ | = | $- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | H IV |
References
- C. Abia, C. A. López, L. C. {n}adillas Delgado, M. T. Fernández-Diaz, and J. A. Alonso, Crystal structure thermal evolution and novel orthorhombic phase of methylammonium lead bromide, CH$_{3}$NH$_{3}$PbBr$_{3}$, Sci. Rep. 12, 18647 (2022), doi:10.1038/s41598-022-21544-2.
- A. Liang, R. Turnbull, C. Popescu, I. Fernandez-Guillen, R. Abargues, P. P. Boix, and D. Errandonea, Pressure-Induced Phase Transition versus Amorphization in Hybrid Methylammonium Lead Bromide Perovskite, J. Phys. Chem. C 127, 12821–12826 (2023), doi:10.1021/acs.jpcc.3c03263.
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=A3BC6DE_oP48_62_cd_c_2c2d_c_a --params=$a,b/a,c/a,x_{2},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9}$