• Formula : CoAg3(CN)6
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.03
    b = 7.03
    c = 7.127
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 3.2465 eV
    Direct Gap = 3.377 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 28501

Band structure with spin-orbit coupling