Fe1S2
MatHub2d-594-Fe1S2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.798 |
| Free energy / atom (eV) |
-4.599 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.154 | 3.154 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.436 | 3.436 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.577 eV |
| Vacuum level |
1.949 eV |
| VBM |
-3.577 eV |
| CBM |
-3.576 eV |
| Work function |
5.526 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.577 eV |
| Vacuum level |
1.949 eV |
| VBM |
-3.577 eV |
| CBM |
-3.576 eV |
| Work function |
5.526 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
50.837 |
18.495 |
0.000 |
| yy |
18.495 |
50.837 |
0.000 |
| xy |
0.000 |
0.000 |
16.171 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.001 |
| -0.001 |
| 4.810 |
| 4.810 |
| 7.594 |
| 7.594 |
| 8.574 |
| 9.310 |
| Property |
Value |
| from where |
c2db-484 |
