• Formula : CuGeO3
  • Space Group : Pmma (51)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7223
    b = 7.8934
    c = 2.9137
    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 = 0.935
    Topological Z2 indices ν = (0;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pressure dependence of the crystal structure of Cu Ge O3 to 6.2 GPa by neutron diffraction,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 60, 9616 (1999)

Band structure with spin-orbit coupling