I2W1
MatHub2d-741-I2W1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-12.291 |
| Free energy / atom (eV) |
-4.097 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.692 | 3.692 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.080 | 4.080 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.050 eV |
| Vacuum level |
2.261 eV |
| VBM |
-1.055 eV |
| CBM |
-1.049 eV |
| Work function |
3.312 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.050 eV |
| Vacuum level |
2.261 eV |
| VBM |
-1.055 eV |
| CBM |
-1.049 eV |
| Work function |
3.312 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-14.097 |
22.969 |
0.000 |
| yy |
22.969 |
-14.097 |
-0.000 |
| xy |
0.000 |
-0.000 |
-18.533 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 2.894 |
| 2.894 |
| 3.253 |
| 3.320 |
| 4.513 |
| 4.513 |
| Property |
Value |
| from where |
c2db-955 |
