C2Nb3O2
MatHub2d-364-C2Nb3O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-62.784 |
| Free energy / atom (eV) |
-8.969 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.139 | 3.139 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.161 | 3.161 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.303 eV |
| Vacuum level |
4.918 eV |
| VBM |
-0.305 eV |
| CBM |
-0.303 eV |
| Work function |
5.221 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.303 eV |
| Vacuum level |
4.918 eV |
| VBM |
-0.305 eV |
| CBM |
-0.303 eV |
| Work function |
5.221 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
373.787 |
72.540 |
-0.000 |
| yy |
72.540 |
373.787 |
-0.000 |
| xy |
-0.000 |
-0.000 |
150.623 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.007 |
| -0.006 |
| 2.294 |
| 2.294 |
| 4.154 |
| 4.154 |
| 4.547 |
| 6.865 |
| 8.592 |
| 8.592 |
| 9.169 |
| 9.169 |
| 15.536 |
| 15.988 |
| 16.992 |
| 17.442 |
| 17.442 |
| 17.564 |
| 17.564 |
| 19.882 |
| Property |
Value |
| from where |
c2db-1419 |
