• Formula : Ba3(GeN)2
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.6196
    b = 4.0466
    c = 10.1337
    α = 90.0
    β = 113.553
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.965
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A barium germanium nitride, Ba3 Ge2 N2, containing (1-infinite)Ge(2-) and (Ge N2)(4-) anions,
    Journal of Alloys Compd. 241, 69 (1996)

Band structure with spin-orbit coupling