• Formula : RuCl3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.5757
    b = 5.6338
    c = 6.1059
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.794
    Topological Z2 indices ν = (0;110)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 414041

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes