Sc2Se2
MatHub2d-1888-Sc2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-21.758 |
| Free energy / atom (eV) |
-5.439 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.685 | 4.685 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.736 | 4.736 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.336 eV |
| Vacuum level |
1.207 eV |
| VBM |
-2.339 eV |
| CBM |
-2.336 eV |
| Work function |
3.544 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.336 eV |
| Vacuum level |
1.207 eV |
| VBM |
-2.339 eV |
| CBM |
-2.336 eV |
| Work function |
3.544 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
23.918 |
19.288 |
0.000 |
| yy |
19.288 |
23.918 |
0.000 |
| xy |
0.000 |
0.000 |
9.679 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.003 |
| -0.003 |
| 3.634 |
| 3.634 |
| 3.877 |
| 4.635 |
| 6.125 |
| 7.359 |
| 7.359 |
| 8.088 |
| 8.088 |
| Property |
Value |
| from where |
c2db-812 |
