• Formula : KCu2P2H3(O4F)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.094
    b = 7.755
    c = 6.333
    α = 90.0
    β = 90.0
    γ = 117.55
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.015
    Topological Z2 indices ν = (0;001)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 62646

Band structure with spin-orbit coupling