• Formula : V2Cu2O7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.687
    b = 5.54982
    c = 10.09
    α = 104.0
    β = 110.45
    γ = 46.17
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.274
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: A GGA+U study Note: this is a modification of the monoclinic structure from the Calvo & Faggiani (1975) paper, in the triclinic setting,
    Physical Review B 79, 125201 (2009)

Band structure with spin-orbit coupling