• Formula : BaCuN
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.462
    b = 5.57
    c = 9.478
    α = 90.0
    β = 102.96
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 156
  • Band gap = 0.0 eV
    Direct Gap = 0.029 eV
    Metallicity = 0.020
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Breaking up chains: the nitridocuprates(I) Ba (Cu N), Ba16 ((Cu N)8) (Cu2 N3) (Cu3 N4) and Ca4 Ba (Cu N2)2,
    Journal of Alloys Compd. 279, 153 (1998)

Band structure with spin-orbit coupling