Ca1P2Zn2

MatHub3d-24943-Ca1P2Zn2

Basic properties

Property Value
Space group (164, "'P-3m1'")
Magnetic False
Band gap (PBE) (eV) 0.91
Total energy (eV) -17.356
Total energy / atom (eV) -3.471

Lattice Parameters(from the source)

a, b, c (Å): 4.040 4.040 6.840
α, β, γ(°): 90.0 90.0 120.0

Lattice Parameters(computed)

a, b, c (Å): 4.020 4.020 6.810
α, β, γ(°): 90.0 90.0 120.0

Deformation Potential

n_type (eV): 4.058
p_type (eV): 2.600

Energy and volume

Ca1P2Zn2
.
Property Value
Bulk-modulus 70.427 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ca1P2Zn2
  
Property Value
Band gap 0.91 eV
Band degeneracy(CBM) 3.00
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 -0.71511
Eband_CBM -2.73378

Data source

Property Value
Source icsd-100062-Ca1P2Zn2