• Formula : BaNaBO3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.561
    b = 5.557
    c = 6.179
    α = 90.0
    β = 98.85
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 3.8607 eV
    Direct Gap = 3.861 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    BaNaBO~3~,
    Acta Crystallographica Section C 51, 1962 (1995)

Band structure with spin-orbit coupling