Ag1As1Se2

MatHub3d-145-Ag1As1Se2

Basic properties

Property Value
Space group (166, "'R-3m'")
Magnetic False
Band gap (PBE) (eV) 0.13
Total energy (eV) -13.143
Total energy / atom (eV) -3.286

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 3.910 3.910 20.380
α, β, γ(°): 90.0 90.0 120.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 3.920 3.920 19.790
α, β, γ(°): 90.0 90.0 120.0

Deformation Potential

n_type (eV): -7.438
p_type (eV): -7.578

Energy and volume

Ag1As1Se2
.
Property Value
Bulk-modulus 65.319 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1As1Se2
  
Property Value
Band gap 0.13 eV

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 -3.38645
Eband_CBM -1.82368

Data source

Property Value
Source icsd-20087-Ag1As1Se2