• Formula : FeCl3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.065
    b = 6.065
    c = 17.42
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.517
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure refinement of an FeCl3 crystal using a thin plate sample Locality: synthetic,
    Journal of Applied Crystallography 22, 173 (1988)

Band structure with spin-orbit coupling