• Formula : KBe2BO3F2
  • Space Group : R32 (155)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.427
    b = 4.427
    c = 18.744
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 52
  • Band gap = 6.2765 eV
    Direct Gap = 6.286 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 77277

Band structure with spin-orbit coupling