• Formula : CBrF2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.768
    b = 6.078
    c = 8.08
    α = 90.0
    β = 107.01
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 100
  • Band gap = 4.3722 eV
    Direct Gap = 4.447 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Weak intermolecular interactions and molecular aggregation in isostructural dihaloperfluoroethanes,,
    CrystEngComm 11, 1073 (2009)

Band structure with spin-orbit coupling