• Formula : BaN6
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.63
    b = 4.41
    c = 5.43
    α = 90.0
    β = 99.34
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 3.9887 eV
    Direct Gap = 3.989 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Verfeinerung der Kristallstruktur von Bariumazid Ba (N3)2,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 132, 19 (1970)

Band structure with spin-orbit coupling