• Formula : K2HfF6
  • Space Group : P-62m (189)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.4
    b = 6.4
    c = 3.81
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 5.3771 eV
    Direct Gap = 5.412 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 47246

Band structure with spin-orbit coupling