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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Crystallographic Information
| a | 8.3127(5) |
|---|---|
| b | 10.1519(7) |
| c | 10.4485(7) |
| α | 85.290(4) |
| β | 69.281(3) |
| γ | 82.508(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
| Direct band gap DFT GGA* (eV) | 0.4594 |
|---|---|
| Magnetization density (μB/Å3) | 0.0098 |
| Effective light hole mass (me) | 15.46 |
| Effective heavy hole mass (me) | 15.46 |
| Effective electron mass (me) | 13.68 |
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
Magnetic properties
Absolute value of the dynamical structure factor S(q,ω)
For details see: arXiv 1907.01817
| i | j | r [Å] | Jij [meV] | Color |
|---|---|---|---|---|
| 3 | 4 | 5.81 | -0.368 | ■ |
| 3 | 4 | 8.25 | -0.073 | ■ |
| 3 | 3 | 8.31 | -0.059 | ■ |
| 4 | 4 | 8.31 | -0.059 | ■ |
| 1 | 3 | 2.48 | 0.057 | ■ |
| 2 | 4 | 2.48 | 0.057 | ■ |
| 3 | 4 | 6.07 | -0.025 | ■ |
| 3 | 4 | 9.33 | -0.009 | ■ |
| 3 | 4 | 9.37 | -0.008 | ■ |
| 3 | 3 | 10.41 | -0.005 | ■ |
Magnetic Moments
| i | Species | Magnetic Moment [μB] |
|---|---|---|
| 1 | 0.21598 | Se |
| 2 | 0.215977 | Se |
| 3 | 1.7761326 | Fe |
| 4 | 1.7761337 | Fe |
Input files for UppASD calculations
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