• Formula : Y(ClO2)3
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.8346
    b = 6.4729
    c = 9.5817
    α = 90.0
    β = 93.768
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.398
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of hexaaquadichloroyttrium(III) chloride,
    Acta Crystallographica, Section C 46, 960 (1990)

Band structure with spin-orbit coupling