• Formula : BCl(OF2)2
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.522
    b = 8.646
    c = 9.549
    α = 90.0
    β = 98.01
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 100
  • Band gap = 1.6747 eV
    Direct Gap = 1.684 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 60080

Band structure with spin-orbit coupling