• Formula : ZrFeCl6
  • Space Group : P-31c (163)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.284
    b = 6.284
    c = 11.788
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 108
  • Band gap = 0.7473 eV
    Direct Gap = 0.778 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 39666

Band structure with spin-orbit coupling