• Formula : ICl3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.71
    b = 10.88
    c = 5.48
    α = 130.83
    β = 80.83
    γ = 108.5
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 1.5447 eV
    Direct Gap = 1.545 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 24714

Band structure with spin-orbit coupling