• Formula : BF2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.486
    b = 6.53
    c = 4.826
    α = 90.0
    β = 102.5
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 68
  • Band gap = 5.0014 eV
    Direct Gap = 5.057 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal and molecular structure of diboron tetrafluoride, B2 F4,
    Journal of Chemical Physics 28, 54 (1958)

Band structure with spin-orbit coupling