• Formula : H2C2I
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.4077
    b = 5.8495
    c = 12.9648
    α = 90.061
    β = 92.99
    γ = 97.233
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 68
  • Band gap = 2.6863 eV
    Direct Gap = 2.762 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Commensurate Urea Inclusion Crystals with the Guest (E,E)-1,4-Diiodo-1,3-Butadiene,
    Crystal Growth & Design 13, 3852 (2013)

Band structure with spin-orbit coupling