Fe2S6
MatHub2d-1471-Fe2S6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-35.899 |
| Free energy / atom (eV) |
-4.487 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.460 | 3.212 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.966 | 3.248 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.942 eV |
| Vacuum level |
2.414 eV |
| VBM |
-2.943 eV |
| CBM |
-2.942 eV |
| Work function |
5.356 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.942 eV |
| Vacuum level |
2.414 eV |
| VBM |
-2.943 eV |
| CBM |
-2.942 eV |
| Work function |
5.356 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-2.324 |
2.055 |
0.000 |
| yy |
2.055 |
54.376 |
-0.000 |
| xy |
0.000 |
-0.000 |
-1.471 |
| Phonon mode at Γ point (THz) |
| -5.152 |
| -4.327 |
| -1.482 |
| -1.316 |
| -0.935 |
| -0.019 |
| -0.007 |
| 0.014 |
| 1.694 |
| 2.383 |
| 2.531 |
| 2.649 |
| 3.569 |
| 3.625 |
| 3.651 |
| 4.563 |
| 5.101 |
| 5.909 |
| 6.221 |
| 6.329 |
| 6.890 |
| 7.908 |
| 16.327 |
| 16.350 |
| Property |
Value |
| from where |
c2db-1736 |
