• Formula : Ca5B3O9F
  • Space Group : Cm (8)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.125
    b = 16.051
    c = 3.538
    α = 90.0
    β = 100.9
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 4.3024 eV
    Direct Gap = 4.302 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 69537

Band structure with spin-orbit coupling