S8Zn8

MatHub3d-73000-S8Zn8

Basic properties

Property Value
Space group (160, "'R3m'")
Magnetic False
Band gap (PBE) (eV) 2.31
Total energy (eV) -50.487
Total energy / atom (eV) -3.155

Lattice Parameters(from the source)

a, b, c (Å): 3.820 3.820 75.120
α, β, γ(°): 90.0 90.0 120.0

Lattice Parameters(computed)

a, b, c (Å): 24.300 24.300 24.300
α, β, γ(°): 9.0 9.0 9.0

Deformation Potential

n_type (eV): -9.895
p_type (eV): -5.114

Energy and volume

S8Zn8
.
Property Value
Bulk-modulus 70.697 GPa

Density of States (DOS)







Electronic band structure (PBE)

S8Zn8
  
Property Value
Band gap 2.31 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 -3.66856
Eband_CBM -3.47462

Data source

Property Value
Source icsd-107131-S8Zn8