Re2Se6
MatHub2d-1673-Re2Se6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-40.270 |
| Free energy / atom (eV) |
-5.034 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.323 | 3.142 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.334 | 3.153 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.858 eV |
| Vacuum level |
2.612 eV |
| VBM |
-2.859 eV |
| CBM |
-2.856 eV |
| Work function |
5.471 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.858 eV |
| Vacuum level |
2.612 eV |
| VBM |
-2.859 eV |
| CBM |
-2.856 eV |
| Work function |
5.471 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
4.958 |
1.727 |
0.000 |
| yy |
1.727 |
113.288 |
0.000 |
| xy |
0.000 |
0.000 |
-1.209 |
| Phonon mode at Γ point (THz) |
| -0.133 |
| -0.031 |
| -0.031 |
| 0.595 |
| 1.577 |
| 1.787 |
| 2.552 |
| 2.978 |
| 3.371 |
| 3.796 |
| 4.000 |
| 4.121 |
| 4.306 |
| 4.336 |
| 4.376 |
| 5.352 |
| 5.850 |
| 6.023 |
| 6.072 |
| 6.117 |
| 7.107 |
| 7.165 |
| 7.784 |
| 7.794 |
| Property |
Value |
| from where |
c2db-1781 |
