• Formula : Ca3VN3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.544
    b = 10.38
    c = 5.064
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 116
  • Band gap = 0.6765 eV
    Direct Gap = 0.984 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and characterization of a new ternary nitride, Ca~3~VN~3~,
    Journal of Solid State Chemistry 100, 401 (1992)

Band structure with spin-orbit coupling