Sc2Se6
MatHub2d-1700-Sc2Se6
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-38.579 |
| Free energy / atom (eV) |
-4.822 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.525 | 5.544 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.562 | 5.610 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.490 eV |
| Vacuum level |
2.801 eV |
| VBM |
-2.491 eV |
| CBM |
-2.486 eV |
| Work function |
5.291 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.490 eV |
| Vacuum level |
2.801 eV |
| VBM |
-2.491 eV |
| CBM |
-2.486 eV |
| Work function |
5.291 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
71.776 |
6.613 |
0.000 |
| yy |
6.613 |
42.425 |
-0.000 |
| xy |
0.000 |
-0.000 |
10.245 |
| Phonon mode at Γ point (THz) |
| -0.618 |
| -0.362 |
| -0.122 |
| -0.108 |
| 0.455 |
| 1.179 |
| 1.559 |
| 1.957 |
| 2.501 |
| 2.526 |
| 2.548 |
| 2.673 |
| 3.315 |
| 3.700 |
| 3.908 |
| 3.921 |
| 4.867 |
| 5.025 |
| 5.129 |
| 5.255 |
| 6.214 |
| 6.551 |
| 8.989 |
| 8.996 |
| Property |
Value |
| from where |
c2db-1792 |
