• Formula : CaCu(GeO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.2453
    b = 9.2118
    c = 5.4115
    α = 90.0
    β = 106.931
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.281
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of the clinopyroxene-type compound CaCuGe~2~O~6~ between 15 and 800K,
    Acta Crystallographica Section B 61, 367 (2005)

Band structure with spin-orbit coupling