Crystallographic Information
| a | 7.50560(10) |
|---|---|
| b | 7.25230(10) |
| c | 17.4489(2) |
| α | 90.00 |
| β | 90.6000(10) |
| γ | 90.00 |
Symmetry properties
| Hermann-Mauguin symmetry space group | P 1 21/c 1 |
|---|---|
| Hall symmetry space group | -P 2ybc |
| Space group IT number | 14 |
Band structure and density of states
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| Indirect band gap DFT GGA* (eV) | 1.7619 |
|---|---|
| Magnetization density (μB/Å3) | 0 |
Special points in the Brillouin zone
Density of states filters
| Specie | l | m |
|---|---|---|
Input files for DFT calculations (VASP)
- Self-consistent
- INCAR.gz POSCAR.gz KPOINTS.gz
- Band structure
- INCAR.gz POSCAR.gz KPOINTS.gz
- Density of states
- INCAR.gz POSCAR.gz KPOINTS.gz
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