''
Download .cif file
View in COD
* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Crystallographic Information
| a | 9.1197(18) |
|---|---|
| b | 9.4068(19) |
| c | 9.870(2) |
| α | 76.07(3) |
| β | 81.57(3) |
| γ | 65.31(3) |
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
Select a range with the left mouse button to zoom in
| Indirect band gap DFT GGA* (eV) | 3.5741 |
|---|---|
| Magnetization density (μB/Å3) | 0 |
| Effective light hole mass (me) | 25.21 |
| Effective heavy hole mass (me) | 25.21 |
| Effective electron mass (me) | 3.92 |
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
Community Contributions
There isn't any community contribution for this material.
Services
There isn't any service proposal or request for this material.
Similar Materials
See the similar materials for this material by logging in.
Comments