• Formula : Cu(IO3)2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.56902
    b = 5.11098
    c = 9.26976
    α = 90.0
    β = 95.82
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 122
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.526
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 4327

Band structure with spin-orbit coupling