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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Crystallographic Information
| a | 8.291(2) |
|---|---|
| b | 9.907(3) |
| c | 11.420(3) |
| α | 88.901(5) |
| β | 70.838(5) |
| γ | 68.979(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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| Indirect band gap DFT GGA* (eV) | 1.1192 |
|---|---|
| Magnetization density (μB/Å3) | 0.0097 |
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 | 2.93 | -23.610 | ■ |
| 1 | 2 | 7.65 | -0.013 | ■ |
| 1 | 1 | 8.29 | -0.005 | ■ |
| 2 | 2 | 8.29 | -0.005 | ■ |
| 1 | 2 | 9.64 | -0.002 | ■ |
Magnetic Moments
| i | Species | Magnetic Moment [μB] |
|---|---|---|
| 1 | 1.8751846 | Cr |
| 2 | 1.8751846 | Cr |
Input files for UppASD calculations
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