• Formula : CuGeO3
  • Space Group : Pmma (51)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.8
    b = 8.5
    c = 2.93
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.683
    Topological Z2 indices ν = (1;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline du metagermanate de cuivre,
    Bulletin de la Societe Chimique de Belgique 63, 209 (1954)

Band structure with spin-orbit coupling