• Formula : K2Mo(SO)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.2298
    b = 7.0741
    c = 9.705
    α = 90.0
    β = 121.7337
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 2.0758 eV
    Direct Gap = 2.280 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 423986

Band structure with spin-orbit coupling