I2Mn1
MatHub2d-703-I2Mn1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.86 |
| Free energy (eV) | -9.566 |
| Free energy / atom (eV) | -3.189 |
| a, b, c (Å): | 3.929 | 3.929 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.095 | 4.095 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
I2Mn1
I2Mn1
| Property | Value |
|---|---|
| Band gap | 2.28 eV |
| E-fermi | -3.222 eV |
| VBM | -3.460 eV |
| CBM | -1.178 eV |
| Free energy (eV) | -12.494 |
| Free energy / atom (eV) | -4.165 |
I2Mn1
| Property | Value |
|---|---|
| Band gap | 1.86 eV |
| E-fermi | -3.173 eV |
| Vacuum level | 2.182 eV |
| VBM | -3.554 eV |
| CBM | -1.691 eV |
| Work function | 5.355 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 32.505 | 9.642 | -0.000 |
| yy | 9.642 | 32.505 | 0.000 |
| xy | -0.000 | 0.000 | 11.431 |
| Phonon mode at Γ point (THz) |
|---|
| -0.036 |
| -0.036 |
| -0.020 |
| 1.653 |
| 1.653 |
| 2.643 |
| 3.122 |
| 3.838 |
| 3.838 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | sz.tsinghua-55 |