• Formula : Ba2ZnN2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.152
    b = 4.152
    c = 13.055
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 42
  • Band gap = 0.4276 eV
    Direct Gap = 0.537 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and crystal structure of Sr2 Zn N2 and Ba2 Zn N2,
    Journal of Solid State Chemistry 119, 375 (1995)

Band structure with spin-orbit coupling