Hg2I2Se2
MatHub2d-1504-Hg2I2Se2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.380 |
| Free energy / atom (eV) |
-1.730 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.007 | 4.471 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.007 | 4.463 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.659 eV |
| Vacuum level |
2.775 eV |
| VBM |
-2.660 eV |
| CBM |
-2.659 eV |
| Work function |
5.434 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.659 eV |
| Vacuum level |
2.775 eV |
| VBM |
-2.660 eV |
| CBM |
-2.659 eV |
| Work function |
5.434 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
32.163 |
-3.802 |
0.000 |
| yy |
-3.802 |
32.547 |
0.000 |
| xy |
0.000 |
0.000 |
-17.095 |
| Phonon mode at Γ point (THz) |
| -0.443 |
| -0.266 |
| -0.142 |
| -0.003 |
| -0.002 |
| 0.034 |
| 0.500 |
| 1.111 |
| 1.153 |
| 1.840 |
| 1.852 |
| 2.478 |
| 2.494 |
| 2.578 |
| 2.971 |
| 3.006 |
| 3.617 |
| 3.944 |
| Property |
Value |
| from where |
c2db-171 |
