• Formula : RuBr3
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.488
    b = 11.235
    c = 5.8587
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.128 eV
    Metallicity = 0.380
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling