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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Crystallographic Information
| a | 9.2191(8) |
|---|---|
| b | 10.9141(6) |
| c | 13.7454(11) |
| α | 112.557(4) |
| β | 95.355(4) |
| γ | 98.071(5) |
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) | 2.3884 |
|---|---|
| Magnetization density (μB/Å3) | 0 |
| Effective light hole mass (me) | 29.0043 |
| Effective heavy hole mass (me) | 29.0043 |
| Effective electron mass (me) | 4.2786 |
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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