I2Th1
MatHub2d-733-I2Th1
| Property |
Value |
| Space group |
(156, 'P3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.458 |
| Free energy / atom (eV) |
-3.486 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.920 | 3.920 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.717 | 3.717 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.433 eV |
| Vacuum level |
0.850 eV |
| VBM |
-1.433 eV |
| CBM |
-1.431 eV |
| Work function |
2.283 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.433 eV |
| Vacuum level |
0.850 eV |
| VBM |
-1.433 eV |
| CBM |
-1.431 eV |
| Work function |
2.283 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
50.609 |
31.148 |
0.000 |
| yy |
31.148 |
50.609 |
-0.000 |
| xy |
0.000 |
-0.000 |
9.731 |
| Phonon mode at Γ point (THz) |
| -0.013 |
| -0.013 |
| -0.002 |
| 0.364 |
| 0.364 |
| 0.820 |
| 2.715 |
| 2.715 |
| 4.695 |
| Property |
Value |
| from where |
JVASP-27738 |
