• Formula : ZrI4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.348
    b = 8.343
    c = 23.28
    α = 90.59
    β = 90.5
    γ = 90.04
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 1.0239 eV
    Direct Gap = 1.068 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 62243

Band structure with spin-orbit coupling