Se2
MatHub2d-1702-Se2
| Property |
Value |
| Space group |
(47, 'Pmmm') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-6.597 |
| Free energy / atom (eV) |
-3.298 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.982 | 3.372 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.023 | 3.374 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.493 eV |
| Vacuum level |
1.197 eV |
| VBM |
-2.496 eV |
| CBM |
-2.492 eV |
| Work function |
3.690 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.493 eV |
| Vacuum level |
1.197 eV |
| VBM |
-2.496 eV |
| CBM |
-2.492 eV |
| Work function |
3.690 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
7.039 |
14.970 |
0.000 |
| yy |
14.970 |
32.260 |
0.000 |
| xy |
0.000 |
0.000 |
1.747 |
| Phonon mode at Γ point (THz) |
| -0.000 |
| 0.000 |
| 0.000 |
| 2.330 |
| 2.352 |
| 9.653 |
| Property |
Value |
| from where |
JVASP-27836 |
