• Formula : Cu2Mo3Se4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.7609
    b = 6.8122
    c = 7.9355
    α = 70.739
    β = 72.669
    γ = 84.555
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 176
  • Band gap = 0.0 eV
    Direct Gap = 0.065 eV
    Metallicity = 0.133
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling