• Formula : CuWO4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.708
    b = 5.84
    c = 4.884
    α = 91.77
    β = 92.47
    γ = 82.81
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.030 eV
    Metallicity = 0.340
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure Solution of the High-Pressure Phase of CuWO4and Evolution of the Jahn--Teller Distortion,
    Chemistry of Materials 23, 4220 (2011)

Band structure with spin-orbit coupling