• Formula : BaN2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.1745
    b = 4.3963
    c = 7.2393
    α = 90.0
    β = 104.876
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.618
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation, Crystal Structure, and Properties of Barium Pernitride, BaN2,
    Inorganic Chemistry 40, 4866 (2001)

Band structure with spin-orbit coupling