Ru2Se2
MatHub2d-1871-Ru2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-19.410 |
| Free energy / atom (eV) |
-4.853 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.978 | 3.978 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.976 | 3.976 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.510 eV |
| Vacuum level |
2.087 eV |
| VBM |
-2.511 eV |
| CBM |
-2.504 eV |
| Work function |
4.597 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.510 eV |
| Vacuum level |
2.087 eV |
| VBM |
-2.511 eV |
| CBM |
-2.504 eV |
| Work function |
4.597 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
64.936 |
42.509 |
0.000 |
| yy |
42.509 |
64.936 |
-0.000 |
| xy |
0.000 |
-0.000 |
53.643 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 4.413 |
| 4.413 |
| 5.686 |
| 6.926 |
| 7.485 |
| 7.485 |
| 8.266 |
| 8.266 |
| 8.348 |
| Property |
Value |
| from where |
c2db-808 |
