Br4Cu4Se12

MatHub3d-17594-Br4Cu4Se12

Basic properties

Property Value
Space group (53, "'Pmna'")
Magnetic False
Band gap (PBE) (eV) 1.16
Total energy (eV) -61.723
Total energy / atom (eV) -3.086

Lattice Parameters(from the source)

a, b, c (Å): 14.360 4.490 7.700
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 14.460 4.870 7.690
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -8.013
p_type (eV): -6.922

Energy and volume

Br4Cu4Se12
.
Property Value
Bulk-modulus 45.507 GPa

Density of States (DOS)







Electronic band structure (PBE)

Br4Cu4Se12
  
Property Value
Band gap 1.16 eV
Band degeneracy(CBM) 2.00
Band degeneracy(VBM) 1.00

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 -35.5772
Eband_CBM -42.00305

Data source

Property Value
Source icsd-10129-Br4Cu4Se12