• Formula : Ca2ZnN2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.5835
    b = 3.5835
    c = 12.6583
    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 = 0.7565 eV
    Direct Gap = 0.981 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure and properties of Ca~2~ZnN~2~,
    Journal of Solid State Chemistry 88, 528 (1990)

Band structure with spin-orbit coupling