I2Tl1
MatHub2d-737-I2Tl1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-6.043 |
| Free energy / atom (eV) |
-2.014 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.368 | 4.368 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.358 | 4.358 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.986 eV |
| Vacuum level |
2.087 eV |
| VBM |
-3.988 eV |
| CBM |
-3.983 eV |
| Work function |
6.073 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.986 eV |
| Vacuum level |
2.087 eV |
| VBM |
-3.988 eV |
| CBM |
-3.983 eV |
| Work function |
6.073 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
15.381 |
6.469 |
0.000 |
| yy |
6.469 |
15.381 |
0.000 |
| xy |
0.000 |
0.000 |
4.456 |
| Phonon mode at Γ point (THz) |
| 0.001 |
| 0.001 |
| 0.001 |
| 0.485 |
| 0.485 |
| 1.620 |
| 1.620 |
| 2.559 |
| 3.131 |
| Property |
Value |
| from where |
c2db-1074 |
