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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Crystallographic Information
| a | 8.474(2) |
|---|---|
| b | 9.880(3) |
| c | 14.618(3) |
| α | 74.080(13) |
| β | 73.538(14) |
| γ | 75.082(12) |
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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| Indirect band gap DFT GGA* (eV) | 0.9815 |
|---|---|
| Magnetization density (μB/Å3) | 0.009 |
| Effective light hole mass (me) | 5.19 |
| Effective heavy hole mass (me) | 5.19 |
| Effective electron mass (me) | 2.28 |
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 |
|---|---|---|---|---|
| 1 | 2 | 7.63 | -0.829 | ■ |
| 2 | 1 | 7.73 | -0.199 | ■ |
| 1 | 1 | 8.47 | -0.066 | ■ |
| 2 | 2 | 8.47 | -0.066 | ■ |
| 2 | 1 | 7.65 | -0.042 | ■ |
| 2 | 1 | 11.42 | -0.001 | ■ |
| 1 | 2 | 9.78 | -0.001 | ■ |
| 1 | 1 | 9.88 | -0.001 | ■ |
| 2 | 2 | 9.88 | -0.001 | ■ |
| 1 | 2 | 11.42 | -0.001 | ■ |
Magnetic Moments
| i | Species | Magnetic Moment [μB] |
|---|---|---|
| 1 | 2.4156626 | Fe |
| 2 | 2.4156619 | Fe |
Input files for UppASD calculations
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