• Formula : V2Cu2O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.0873
    b = 5.8233
    c = 9.402
    α = 99.78
    β = 97.253
    γ = 97.202
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.086
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of gamma-Cu2V2O7 and its comparison to blossite (alpha-Cu2V2O7) and ziesite (beta-Cu2V2O7),
    The Canadian Mineralogist 43, 671 (2005)

Band structure with spin-orbit coupling