C1Sc2
MatHub2d-315-C1Sc2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-19.225 |
| Free energy / atom (eV) |
-6.408 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.303 | 3.303 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.402 | 3.402 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.045 eV |
| Vacuum level |
1.221 eV |
| VBM |
-2.045 eV |
| CBM |
-2.044 eV |
| Work function |
3.266 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.045 eV |
| Vacuum level |
1.221 eV |
| VBM |
-2.045 eV |
| CBM |
-2.044 eV |
| Work function |
3.266 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
80.762 |
10.586 |
0.000 |
| yy |
10.586 |
80.762 |
0.000 |
| xy |
0.000 |
0.000 |
35.088 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.002 |
| -0.002 |
| 5.546 |
| 5.546 |
| 6.546 |
| 7.781 |
| 12.417 |
| 12.417 |
| Property |
Value |
| from where |
JVASP-5950 |
