Fe1Se2
MatHub2d-595-Fe1Se2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.480 |
| Free energy / atom (eV) |
-4.160 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.364 | 3.364 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.477 | 3.477 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.773 eV |
| Vacuum level |
1.680 eV |
| VBM |
-3.775 eV |
| CBM |
-3.772 eV |
| Work function |
5.453 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.773 eV |
| Vacuum level |
1.680 eV |
| VBM |
-3.775 eV |
| CBM |
-3.772 eV |
| Work function |
5.453 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
42.277 |
13.440 |
-0.000 |
| yy |
13.440 |
42.277 |
-0.000 |
| xy |
-0.000 |
-0.000 |
14.418 |
| Phonon mode at Γ point (THz) |
| -0.015 |
| -0.015 |
| -0.005 |
| 1.565 |
| 1.565 |
| 2.783 |
| 2.783 |
| 3.734 |
| 4.030 |
| Property |
Value |
| from where |
c2db-485 |
