Au1C2Na1
MatHub3d-3517-Au1C2Na1
| Property | Value |
|---|---|
| Space group | (123, "'P4/mmm'") |
| Magnetic | FALSE |
| Band gap (PBE) (eV) | 1.56 |
| Total energy (eV) | -20.016 |
| Total energy / atom (eV) | -5.004 |
| a, b, c (Å): | 3.730 | 3.730 | 5.200 |
| α, β, γ(°): | 90.0 | 90.0 | 90.0 |
| a, b, c (Å): | 3.810 | 3.810 | 5.220 | ||
| α, β, γ(°): | 90.0 | 90.0 | 90.0 |
| n_type (eV): | 3.527 |
| p_type (eV): | -0.229 |
Au1C2Na1
| Property | Value |
|---|---|
| Bulk-modulus | 76.765 GPa |
Au1C2Na1
| LDAUL | 2 -1 -1 | LDAUU | 4 0 0 | LDAUJ | 0 0 0 |
| Property | Value |
|---|---|
| Band gap | 1.56 eV |
| Band degeneracy(CBM) | 2.00 |
| Band degeneracy(VBM) | 1.00 |
n-type Seebeck coefficient (700K)
p-type Seebeck coefficient (700K)
n-type conductivity (700K)
p-type conductivity (700K)
n-type power factor (700K)
p-type power factor (700K)
| Eband_VBM | -0.56627 |
| Eband_CBM | -0.6916 |
| Property | Value |
|---|---|
| Source | icsd-411254-Au1C2Na1 |