C2O2W3
MatHub2d-369-C2O2W3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-62.909 |
| Free energy / atom (eV) |
-8.987 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.955 | 2.955 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.963 | 2.963 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.534 eV |
| Vacuum level |
4.622 eV |
| VBM |
-1.537 eV |
| CBM |
-1.534 eV |
| Work function |
6.156 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.534 eV |
| Vacuum level |
4.622 eV |
| VBM |
-1.537 eV |
| CBM |
-1.534 eV |
| Work function |
6.156 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
339.890 |
126.069 |
0.000 |
| yy |
126.069 |
339.890 |
-0.000 |
| xy |
0.000 |
-0.000 |
106.910 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 1.835 |
| 1.835 |
| 2.996 |
| 2.996 |
| 3.430 |
| 5.613 |
| 10.305 |
| 10.305 |
| 11.225 |
| 11.225 |
| 15.988 |
| 15.988 |
| 16.800 |
| 16.800 |
| 16.923 |
| 17.036 |
| 18.782 |
| 22.149 |
| Property |
Value |
| from where |
c2db-1441 |
