• Formula : Na3BN2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.717
    b = 7.931
    c = 7.883
    α = 90.0
    β = 111.32
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 1.7121 eV
    Direct Gap = 1.849 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Natriumdinitridoborat mit dem linear gebauten, symmetrischen (BN2)(3-) -Anion,
    Journal of the Less-Common Metals 162, 17 (1990)

Band structure with spin-orbit coupling