As4Pt2Rb4

MatHub3d-6405-As4Pt2Rb4

Basic properties

Property Value
Space group (63, "'Cmcm'")
Magnetic False
Band gap (PBE) (eV) 0.83
Total energy (eV) -35.622
Total energy / atom (eV) -3.562

Lattice Parameters(from the source)

a, b, c (Å): 6.730 14.430 6.290
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 8.040 8.040 6.410
α, β, γ(°): 90.0 90.0 130.0

Deformation Potential

n_type (eV): -0.247
p_type (eV): 1.255

Energy and volume

As4Pt2Rb4
.
Property Value
Bulk-modulus 41.064 GPa

Density of States (DOS)







Electronic band structure (PBE)

As4Pt2Rb4
  
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 -5.11296
Eband_CBM -14.24321

Data source

Property Value
Source icsd-107529-As4Pt2Rb4