• Formula : Cs2Mo(SO)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.7745
    b = 7.6707
    c = 9.9511
    α = 90.0
    β = 119.001
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 2.3707 eV
    Direct Gap = 2.532 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 423982

Band structure with spin-orbit coupling