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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Crystallographic Information
| a | 9.0000(5) |
|---|---|
| b | 9.1532(5) |
| c | 9.3851(6) |
| α | 96.056(3) |
| β | 93.256(2) |
| γ | 95.327(2) |
Symmetry properties
| Hermann-Mauguin symmetry space group | P -1 |
|---|---|
| Hall symmetry space group | -P 1 |
| Space group IT number | 2 |
Band structure and density of states
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| Direct band gap DFT GGA* (eV) | 2.2828 |
|---|---|
| Magnetization density (μB/Å3) | 0 |
| Effective light hole mass (me) | 13.64 |
| Effective heavy hole mass (me) | 13.64 |
| Effective electron mass (me) | 5.93 |
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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