• Formula : CaNiN
  • Space Group : P4_2/mmc (131)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.5809
    b = 3.5809
    c = 7.0096
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.963
    Topological Z2 indices ν = (0;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure, electric and magnetic properties of CaNiN,
    Journal of Solid State Chemistry 88, 459 (1990)

Band structure with spin-orbit coupling