• Formula : P4PtF12
  • Space Group : I-43m (217)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.2522
    b = 8.2522
    c = 8.2522
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 114
  • Band gap = 5.0854 eV
    Direct Gap = 5.098 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 418726

Band structure with spin-orbit coupling