Re2Se2
MatHub2d-1865-Re2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.079 |
| Free energy / atom (eV) |
-6.270 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.852 | 3.852 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.872 | 3.872 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.873 eV |
| Vacuum level |
1.913 eV |
| VBM |
-1.875 eV |
| CBM |
-1.872 eV |
| Work function |
3.787 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.873 eV |
| Vacuum level |
1.913 eV |
| VBM |
-1.875 eV |
| CBM |
-1.872 eV |
| Work function |
3.787 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
102.786 |
70.371 |
0.000 |
| yy |
70.371 |
102.786 |
0.000 |
| xy |
0.000 |
0.000 |
-3.969 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| 0.001 |
| 0.001 |
| 2.395 |
| 2.395 |
| 5.654 |
| 5.733 |
| 5.733 |
| 5.912 |
| 5.912 |
| 6.961 |
| 8.065 |
| Property |
Value |
| from where |
c2db-799 |
