Fe1S2
MatHub2d-593-Fe1S2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.961 |
| Free energy / atom (eV) |
-4.654 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.203 | 3.203 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.415 | 3.415 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.958 eV |
| Vacuum level |
1.715 eV |
| VBM |
-3.959 eV |
| CBM |
-3.955 eV |
| Work function |
5.673 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.958 eV |
| Vacuum level |
1.715 eV |
| VBM |
-3.959 eV |
| CBM |
-3.955 eV |
| Work function |
5.673 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
46.113 |
20.588 |
-0.000 |
| yy |
20.588 |
46.113 |
0.000 |
| xy |
-0.000 |
0.000 |
12.762 |
| Phonon mode at Γ point (THz) |
| -4.610 |
| -4.610 |
| -0.012 |
| 0.021 |
| 0.021 |
| 4.837 |
| 5.235 |
| 5.235 |
| 7.993 |
| Property |
Value |
| from where |
c2db-483 |
