• Formula : Cu2As2O7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.237
    b = 8.2557
    c = 9.78
    α = 90.0
    β = 111.03
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.329
    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