Fe2Se6
MatHub2d-1473-Fe2Se6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-32.140 |
| Free energy / atom (eV) |
-4.017 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.084 | 3.379 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.875 | 3.409 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.903 eV |
| Vacuum level |
2.051 eV |
| VBM |
-2.903 eV |
| CBM |
-2.903 eV |
| Work function |
4.954 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.903 eV |
| Vacuum level |
2.051 eV |
| VBM |
-2.903 eV |
| CBM |
-2.903 eV |
| Work function |
4.954 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-4.744 |
4.033 |
0.000 |
| yy |
4.033 |
37.312 |
-0.000 |
| xy |
0.000 |
-0.000 |
-3.713 |
| Phonon mode at Γ point (THz) |
| -4.137 |
| -3.029 |
| -1.196 |
| -0.856 |
| -0.701 |
| -0.004 |
| -0.003 |
| 0.009 |
| 0.872 |
| 1.462 |
| 1.512 |
| 1.758 |
| 2.202 |
| 2.252 |
| 2.271 |
| 2.748 |
| 3.582 |
| 3.685 |
| 3.818 |
| 3.947 |
| 4.016 |
| 4.806 |
| 8.868 |
| 8.923 |
| Property |
Value |
| from where |
c2db-1737 |
