• Formula : HCCl3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.4422
    b = 9.4578
    c = 5.8025
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 4.814 eV
    Direct Gap = 4.817 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Low-melting molecular complexes of chloroform,
    CrystEngComm 12, 737 (2010)

Band structure with spin-orbit coupling