• Formula : AsI3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.269
    b = 8.269
    c = 8.269
    α = 51.683
    β = 51.683
    γ = 51.685
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 52
  • Band gap = 1.9735 eV
    Direct Gap = 2.033 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 arsenic triiodide, AsI3,
    Zeitschrift fur Kristallographie 121, 81 (1965)

Band structure with spin-orbit coupling