• Formula : Fe3H4(OF4)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.612
    b = 7.5
    c = 7.469
    α = 90.0
    β = 118.38
    γ = 90.0
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.055 eV
    Metallicity = 0.380
    Topological Z2 indices ν = (0;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 37140

Band structure with spin-orbit coupling