Al2Mg1S4

MatHub3d-2809-Al2Mg1S4

Basic properties

Property Value
Space group (166, "'R-3m'")
Magnetic False
Band gap (PBE) (eV) 1.93
Total energy (eV) -33.659
Total energy / atom (eV) -4.808

Lattice Parameters(from the source)

a, b, c (Å): 3.670 3.670 36.100
α, β, γ(°): 90.0 90.0 120.0

Lattice Parameters(computed)

a, b, c (Å): 13.030 13.030 13.030
α, β, γ(°): 17.0 17.0 17.0

Deformation Potential

n_type (eV): -9.370
p_type (eV): -3.661

Energy and volume

Al2Mg1S4
.
Property Value
Bulk-modulus 68.581 GPa

Density of States (DOS)







Electronic band structure (PBE)

Al2Mg1S4
  
Property Value
Band gap 1.93 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 -3.53297
Eband_CBM -4.22241

Data source

Property Value
Source icsd-107308-Al2Mg1S4