• Formula : CuWO4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.542
    b = 5.461
    c = 4.98
    α = 90.5
    β = 86.8
    γ = 89.84
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.602
    Topological Z2 indices ν = (0;000)
  • 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