Cr1I2
MatHub2d-553-Cr1I2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.313 |
| Free energy / atom (eV) |
-3.771 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.971 | 3.971 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.027 | 4.027 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.860 eV |
| Vacuum level |
2.160 eV |
| VBM |
-2.860 eV |
| CBM |
-2.859 eV |
| Work function |
5.020 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.860 eV |
| Vacuum level |
2.160 eV |
| VBM |
-2.860 eV |
| CBM |
-2.859 eV |
| Work function |
5.020 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.227 |
11.882 |
0.000 |
| yy |
11.882 |
27.227 |
0.000 |
| xy |
0.000 |
0.000 |
7.673 |
| Phonon mode at Γ point (THz) |
| -2.800 |
| -1.900 |
| -1.900 |
| -0.545 |
| -0.545 |
| 0.024 |
| 0.029 |
| 0.029 |
| 2.788 |
| Property |
Value |
| from where |
c2db-991 |
