• Formula : Ca3CrN3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.503
    b = 10.284
    c = 5.032
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 118
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.509
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure, and properties of a new ternary metal Ca3 Cr N3,
    Inorganic Chemistry 29, 4059 (1990)

Band structure with spin-orbit coupling