S4Sn4

MatHub3d-72917-S4Sn4

Basic properties

Property Value
Space group (62, "'Pnma'")
Magnetic False
Band gap (PBE) (eV) 0.83
Total energy (eV) -35.714
Total energy / atom (eV) -4.464

Lattice Parameters(from the source)

a, b, c (Å): 11.400 4.090 4.210
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 11.310 4.000 4.380
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -0.626
p_type (eV): -2.978

Energy and volume

S4Sn4
.
Property Value
Bulk-modulus 53.072 GPa

Density of States (DOS)







Electronic band structure (PBE)

S4Sn4
  
Property Value
Band gap 0.83 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 -5.96545
Eband_CBM -2.72016

Data source

Property Value
Source icsd-106029-S4Sn4