• Formula : I3N
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.64
    b = 9.66
    c = 10.82
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.530
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Configuration of the Triiodide Group in Ammonium Triiodide Crystals. _cod_database_code 1010243,
    Zeitschrift fur Kristallographie 90, 143 (1935)

Band structure with spin-orbit coupling