Ag1Gd5S8

MatHub3d-270-Ag1Gd5S8

Basic properties

Property Value
Space group (82, "'I-4'")
Magnetic False
Band gap (PBE) (eV) 1.97
Total energy (eV) -82.991
Total energy / atom (eV) -5.928

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 8.370 8.370 8.390
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 8.380 8.380 8.420
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): 3.156
p_type (eV): 2.210

Energy and volume

Ag1Gd5S8
.
Property Value
Bulk-modulus 85.678 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1Gd5S8
  
Property Value
Band gap 1.97 eV
Band degeneracy(CBM) 1.00
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 -9.85571
Eband_CBM -37.61002

Data source

Property Value
Source mp-676156-Ag1Gd5S8