• Formula : Zn
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.882
    b = 13.049
    c = 10.609
    α = 89.36
    β = 117.19
    γ = 90.36
  • Number of atoms per primitive cell = 1
    Total number of electrons per primitive cell = 12
  • Band gap = 4.7443 eV
    Direct Gap = 4.746 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystallization of ultraphosphates via the gas phase. The crystal structures of FeP4O11, ZnP4O11 and CdP4O11,
    European Journal of Solid State and Inorganic Chemistry 35, 495 (1998)

Band structure with spin-orbit coupling