• Formula : Ca2AuN
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.58139
    b = 18.06421
    c = 4.91905
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.084 eV
    Metallicity = 0.022
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ca2 Au N : a nitride containing infinite zigzag gold chains,
    Angew. Chem. Int. ed. 37, 2855 (1998)

Band structure with spin-orbit coupling