• Formula : Cu(BiO2)2
  • Space Group : I4 (79)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.484
    b = 8.484
    c = 5.813
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.015 eV
    Metallicity = 0.180
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Isolierte quadratisch planare (Cu O4)6- -Polyeder in Cu Bi2 O4, ein neuer Bautyp zur Formel (Me3+)2 M2+ O4,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 426, 1 (1976)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes