• Formula : K3MoHS4O
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.577
    b = 6.3619
    c = 8.1244
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 2.0081 eV
    Direct Gap = 2.008 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 425985

Band structure with spin-orbit coupling