Hg4O20S4

MatHub3d-54242-Hg4O20S4

Basic properties

Property Value
Space group (62, "'Pnma'")
Magnetic True
Magnetic moment (μB) 8.02
Band gap (PBE) (eV) 0.45
Total energy (eV) -130.528
Total energy / atom (eV) -4.662

Lattice Parameters(from the source)

a, b, c (Å): 7.880 5.420 8.970
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 9.960 5.600 7.520
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -14.680
p_type (eV): -8.340

Energy and volume

Hg4O20S4
.
Property Value
Bulk-modulus 102.523 GPa

Density of States (DOS)







Electronic band structure (PBE)

Hg4O20S4
  
Property Value
Band gap 0.45 eV
Band degeneracy(CBM) 4.00
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)

Data source

Property Value
Source icsd-10450-Hg4O20S4