• Formula : BH2C2NF4
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.173
    b = 5.754
    c = 7.927
    α = 90.0
    β = 99.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 92
  • Band gap = 6.197 eV
    Direct Gap = 6.204 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling