I2Sc2Se2
MatHub2d-1579-I2Sc2Se2
| Property | Value |
|---|---|
| Space group | (59, 'Pmmn') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.95 |
| Free energy (eV) | -29.457 |
| Free energy / atom (eV) | -4.910 |
| a, b, c (Å): | 3.984 | 5.377 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 4.035 | 5.452 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
I2Sc2Se2
I2Sc2Se2
| Property | Value |
|---|---|
| Band gap | 1.82 eV |
| E-fermi | -3.264 eV |
| VBM | -3.494 eV |
| CBM | -1.674 eV |
| Free energy (eV) | -29.757 |
| Free energy / atom (eV) | -4.959 |
I2Sc2Se2
| Property | Value |
|---|---|
| Band gap | 1.95 eV |
| E-fermi | -3.311 eV |
| Vacuum level | 2.384 eV |
| VBM | -3.634 eV |
| CBM | -1.683 eV |
| Work function | 5.694 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 52.899 | 9.277 | 0.000 |
| yy | 9.277 | 65.842 | 0.000 |
| xy | 0.000 | 0.000 | 17.432 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-351 |