• Formula : ZnP2
  • Space Group : P4_12_12 (92)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.08
    b = 5.08
    c = 18.59
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 1.4864 eV
    Direct Gap = 1.617 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of the tetragonal modification of Zn P2,
    Acta Crystallographica (1,1948-23,1967) 18, 217 (1965)

Band structure with spin-orbit coupling