Fe1Se2
MatHub2d-596-Fe1Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.559 |
| Free energy / atom (eV) |
-4.186 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.294 | 3.294 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.628 | 3.628 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.704 eV |
| Vacuum level |
1.778 eV |
| VBM |
-3.705 eV |
| CBM |
-3.701 eV |
| Work function |
5.482 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.704 eV |
| Vacuum level |
1.778 eV |
| VBM |
-3.705 eV |
| CBM |
-3.701 eV |
| Work function |
5.482 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
40.775 |
15.458 |
-0.000 |
| yy |
15.458 |
40.775 |
0.000 |
| xy |
-0.000 |
0.000 |
12.658 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.002 |
| -0.002 |
| 2.693 |
| 2.693 |
| 5.028 |
| 5.625 |
| 5.625 |
| 6.714 |
| Property |
Value |
| from where |
c2db-486 |
