Cl2Nb2O2
MatHub2d-1367-Cl2Nb2O2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-41.190 |
| Free energy / atom (eV) |
-6.865 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.156 | 4.119 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.113 | 4.138 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.031 eV |
| Vacuum level |
3.169 eV |
| VBM |
-2.032 eV |
| CBM |
-2.030 eV |
| Work function |
5.199 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.031 eV |
| Vacuum level |
3.169 eV |
| VBM |
-2.032 eV |
| CBM |
-2.030 eV |
| Work function |
5.199 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
97.241 |
-4.331 |
0.000 |
| yy |
-4.331 |
285.009 |
0.000 |
| xy |
0.000 |
0.000 |
25.121 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-242 |
