C1Nb2
MatHub2d-304-C1Nb2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-24.640 |
| Free energy / atom (eV) |
-8.213 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.116 | 3.116 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.119 | 3.119 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.042 eV |
| Vacuum level |
2.200 eV |
| VBM |
-1.043 eV |
| CBM |
-1.042 eV |
| Work function |
3.242 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.042 eV |
| Vacuum level |
2.200 eV |
| VBM |
-1.043 eV |
| CBM |
-1.042 eV |
| Work function |
3.242 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
172.841 |
73.309 |
-0.000 |
| yy |
73.309 |
172.841 |
0.000 |
| xy |
-0.000 |
0.000 |
49.766 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| 0.002 |
| 0.002 |
| 4.748 |
| 4.748 |
| 7.687 |
| 16.609 |
| 18.256 |
| 18.256 |
| Property |
Value |
| from where |
c2db-1379 |
