• Formula : Cu2WS4
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.44427
    b = 5.44427
    c = 10.0687
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 74
  • Band gap = 1.2294 eV
    Direct Gap = 1.826 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and characterisation of a new high pressure polymorph of Cu2 W S4,
    Chemical Communications 2003, 2292 (2003)

Band structure with spin-orbit coupling