• Formula : NaBO2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.22
    b = 7.22
    c = 7.22
    α = 111.48
    β = 111.48
    γ = 111.48
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 3.7128 eV
    Direct Gap = 3.713 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of sodium metaborate Na3 B3 O6 _cod_database_code 1010015,
    Zeitschrift fur Kristallographie 99, 1 (1938)

Band structure with spin-orbit coupling