I2Sr1
MatHub2d-730-I2Sr1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.70 |
| Free energy (eV) | -9.558 |
| Free energy / atom (eV) | -3.186 |
| a, b, c (Å): | 4.636 | 4.636 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.635 | 4.635 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
I2Sr1
I2Sr1
| Property | Value |
|---|---|
| Band gap | 3.45 eV |
| E-fermi | -4.494 eV |
| VBM | -4.835 eV |
| CBM | -1.386 eV |
| Free energy (eV) | -9.897 |
| Free energy / atom (eV) | -3.299 |
I2Sr1
| Property | Value |
|---|---|
| Band gap | 3.70 eV |
| E-fermi | -4.786 eV |
| Vacuum level | 1.823 eV |
| VBM | -5.089 eV |
| CBM | -1.392 eV |
| Work function | 6.609 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 18.224 | 7.643 | -0.000 |
| yy | 7.643 | 18.224 | 0.000 |
| xy | -0.000 | 0.000 | 5.290 |
| Phonon mode at Γ point (THz) |
|---|
| -0.002 |
| -0.001 |
| -0.001 |
| 1.319 |
| 1.319 |
| 2.864 |
| 3.007 |
| 3.007 |
| 4.638 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1064 |