N2Nb1
MatHub2d-851-N2Nb1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.305 |
| Free energy / atom (eV) |
-8.435 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.176 | 3.176 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.182 | 3.182 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.108 eV |
| Vacuum level |
2.129 eV |
| VBM |
-5.115 eV |
| CBM |
-5.108 eV |
| Work function |
7.238 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.108 eV |
| Vacuum level |
2.129 eV |
| VBM |
-5.115 eV |
| CBM |
-5.108 eV |
| Work function |
7.238 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
164.132 |
47.547 |
0.000 |
| yy |
47.547 |
164.132 |
-0.000 |
| xy |
0.000 |
-0.000 |
58.292 |
| Phonon mode at Γ point (THz) |
| -0.005 |
| -0.005 |
| -0.002 |
| 7.179 |
| 7.179 |
| 12.914 |
| 13.719 |
| 13.719 |
| 17.669 |
| Property |
Value |
| from where |
sz.tsinghua-67 |
