Ag1H4Mo1N1S4

MatHub3d-274-Ag1H4Mo1N1S4

Basic properties

Property Value
Space group (82, "'I-4'")
Magnetic False
Band gap (PBE) (eV) 1.52
Total energy (eV) -51.669
Total energy / atom (eV) -4.697

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 7.870 7.870 5.770
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 8.220 8.220 5.960
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): 1.301
p_type (eV): 2.209

Energy and volume

Ag1H4Mo1N1S4
.
Property Value
Bulk-modulus 66.968 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1H4Mo1N1S4
  
Property Value
Band gap 1.52 eV
Band degeneracy(CBM) 2.00
Band degeneracy(VBM) 8.00

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 -5.25955
Eband_CBM -13.63426

Data source

Property Value
Source icsd-236249-Ag1H4Mo1N1S4