• Formula : Ca5Ag3
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.039
    b = 8.039
    c = 15.011
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 166
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.709
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Ag3 Ca5,
    Canadian Journal of Chemistry 40, 705 (1962)

Band structure with spin-orbit coupling