• Formula : Be2BO3F
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.687
    b = 4.439
    c = 8.699
    α = 90.0
    β = 107.08
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 72
  • Band gap = 6.1761 eV
    Direct Gap = 6.176 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 56847

Band structure with spin-orbit coupling