• Formula : I
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.255
    b = 4.795
    c = 9.78
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 28
  • Band gap = 0.9685 eV
    Direct Gap = 1.149 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Atomic Arrangement in the Crystal of Orthorhombic Iodine,
    Journal of the American Chemical Society 50, 1583 (1928)

Band structure with spin-orbit coupling