• Formula : H2CI2
  • Space Group : Fmm2 (42)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.1819
    b = 12.912
    c = 4.693
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 20
  • Band gap = 2.5781 eV
    Direct Gap = 2.777 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Competing patterns of weak directional forces in pressure-frozen CH2ClI and CH2I2.,
    The journal of physical chemistry. B 112, 5355 (2008)

Band structure with spin-orbit coupling