• Formula : NaBF4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.8368
    b = 6.2619
    c = 6.7916
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 8.0382 eV
    Direct Gap = 8.254 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the structure of NaBF4 Locality: synthetic,
    Acta Crystallographica, Section B 24, 1703 (1968)

Band structure with spin-orbit coupling