• Formula : CuPtF6
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.9516
    b = 4.985
    c = 9.6236
    α = 89.98
    β = 104.23
    γ = 120.35
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.051
    Topological Z2 indices ν = (1;010)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 64660

Band structure with spin-orbit coupling