• Formula : BH6CN3F4
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.265
    b = 5.265
    c = 5.265
    α = 90.09
    β = 90.09
    γ = 90.09
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 56
  • Band gap = 6.1298 eV
    Direct Gap = 6.130 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 202434

Band structure with spin-orbit coupling