Cd4I2P6

MatHub3d-27235-Cd4I2P6

Basic properties

Property Value
Space group (15, "'C2/c'")
Magnetic False
Band gap (PBE) (eV) 1.06
Total energy (eV) -39.581
Total energy / atom (eV) -3.298

Lattice Parameters(from the source)

a, b, c (Å): 8.260 9.300 7.510
α, β, γ(°): 90.0 100.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 6.300 6.300 7.640
α, β, γ(°): 96.0 96.0 97.0

Deformation Potential

n_type (eV): -8.506
p_type (eV): -6.464

Energy and volume

Cd4I2P6
.
Property Value
Bulk-modulus 55.380 GPa

Density of States (DOS)







Electronic band structure (PBE)

Cd4I2P6
  
Property Value
Band gap 1.06 eV
Band degeneracy(CBM) 2.00
Band degeneracy(VBM) 2.00

Electric transport properties

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)

Bonding information







Eband_VBM -6.96523
Eband_CBM -2.72936

Data source

Property Value
Source icsd-100881-Cd4I2P6