• Formula : Cu2As2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.0987
    b = 8.2777
    c = 4.8666
    α = 90.0
    β = 110.206
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.027 eV
    Metallicity = 0.349
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Reversible \a \\rightarrow \b Phase Transition of Cu2As2O7,
    Crystal Growth & Design 4, 1229 (2004)

Band structure with spin-orbit coupling