• Formula : Re2Cl5O4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.512
    b = 8.7698
    c = 11.0015
    α = 67.774
    β = 81.311
    γ = 79.973
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 178
  • Band gap = 0.0181 eV
    Direct Gap = 0.024 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 416429

Band structure with spin-orbit coupling