Cl2Sc1
MatHub2d-442-Cl2Sc1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.235 |
| Free energy / atom (eV) |
-4.745 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.581 | 3.581 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.721 | 3.721 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.688 eV |
| Vacuum level |
1.692 eV |
| VBM |
-1.691 eV |
| CBM |
-1.687 eV |
| Work function |
3.380 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.688 eV |
| Vacuum level |
1.692 eV |
| VBM |
-1.691 eV |
| CBM |
-1.687 eV |
| Work function |
3.380 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
30.787 |
8.242 |
0.000 |
| yy |
8.242 |
30.787 |
0.000 |
| xy |
0.000 |
0.000 |
11.273 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.008 |
| 0.000 |
| 4.667 |
| 4.667 |
| 6.524 |
| 6.975 |
| 6.975 |
| 9.374 |
| Property |
Value |
| from where |
c2db-933 |
