• Formula : Ca3AuN
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.8215
    b = 4.8215
    c = 4.8215
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 46
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.418
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ca3AuN: ein Calciumauridsubnitrid,
    Angewandte Chemie (German Edition) 105, 738 (1993)

Band structure with spin-orbit coupling