• Formula : B9N
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.646
    b = 8.646
    c = 5.127
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 32
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.538
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    B48 B2 C2 und B48 B2 N2, zwei Nichtmetaalboride mit der Struktur des sog. I Tetragonalen Bors,
    Journal of the Less-Common Metals 29, 161 (1972)

Band structure with spin-orbit coupling