• Formula : ZnAs
  • Space Group : Pbca (61)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.6607
    b = 7.2774
    c = 7.5599
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 136
  • Band gap = 0.3354 eV
    Direct Gap = 0.637 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, Structure, and Properties of the Electron-Poor II-V Semiconductor ZnAs.,
    Inorganic chemistry 53, 8691 (2014)

Band structure with spin-orbit coupling