• Formula : CsBa2Cr2F11
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.048
    b = 6.048
    c = 15.08
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 134
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.756
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 167093

Band structure with spin-orbit coupling