Fe2S4
MatHub2d-1470-Fe2S4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-27.933 |
| Free energy / atom (eV) |
-4.655 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.324 | 3.227 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.951 | 3.400 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.961 eV |
| Vacuum level |
1.652 eV |
| VBM |
-3.961 eV |
| CBM |
-3.960 eV |
| Work function |
5.612 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.961 eV |
| Vacuum level |
1.652 eV |
| VBM |
-3.961 eV |
| CBM |
-3.960 eV |
| Work function |
5.612 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
43.711 |
21.176 |
0.000 |
| yy |
21.176 |
46.360 |
0.000 |
| xy |
0.000 |
0.000 |
13.704 |
| Phonon mode at Γ point (THz) |
| -7.678 |
| -4.851 |
| -4.470 |
| -4.018 |
| -3.490 |
| -0.006 |
| 0.001 |
| 0.024 |
| 2.892 |
| 4.790 |
| 5.139 |
| 5.246 |
| 5.494 |
| 5.502 |
| 6.118 |
| 7.285 |
| 7.712 |
| 7.959 |
| Property |
Value |
| from where |
c2db-1851 |
