Cl2N1Sc2
MatHub2d-423-Cl2N1Sc2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-31.716 |
| Free energy / atom (eV) |
-6.343 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.357 | 3.357 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.420 | 3.420 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.016 eV |
| Vacuum level |
2.780 eV |
| VBM |
-1.019 eV |
| CBM |
-1.013 eV |
| Work function |
3.796 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.016 eV |
| Vacuum level |
2.780 eV |
| VBM |
-1.019 eV |
| CBM |
-1.013 eV |
| Work function |
3.796 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
136.884 |
34.229 |
-0.000 |
| yy |
34.229 |
136.884 |
0.000 |
| xy |
-0.000 |
0.000 |
51.328 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 3.385 |
| 3.385 |
| 5.582 |
| 5.673 |
| 5.673 |
| 6.527 |
| 6.527 |
| 9.202 |
| 11.721 |
| 11.878 |
| 11.878 |
| 12.880 |
| Property |
Value |
| from where |
JVASP-6286 |
