• Formula : H3C5I2N
  • Space Group : Fmm2 (42)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.8039
    b = 17.011
    c = 6.1959
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 42
  • Band gap = 3.0403 eV
    Direct Gap = 3.220 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    2,6-Diiodopyridine,
    Acta Crystallographica Section C 58, o602 (2002)

Band structure with spin-orbit coupling