Cu6K2S4

MatHub3d-39787-Cu6K2S4

Basic properties

Property Value
Space group (12, "'C2/m'")
Magnetic False
Band gap (PBE) (eV) 0.73
Total energy (eV) -39.273
Total energy / atom (eV) -3.273

Lattice Parameters(from the source)

a, b, c (Å): 14.770 3.950 8.180
α, β, γ(°): 90.0 114.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 7.640 7.640 8.290
α, β, γ(°): 113.0 113.0 30.0

Deformation Potential

n_type (eV): -1.762
p_type (eV): 0.231

Energy and volume

Cu6K2S4
.
Property Value
Bulk-modulus 62.373 GPa

Density of States (DOS)







Electronic band structure (PBE)

Cu6K2S4
  
Property Value
Band gap 0.73 eV
Band degeneracy(CBM) 1.00
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 -18.09107
Eband_CBM -3.7724

Data source

Property Value
Source icsd-100001-Cu6K2S4