• Formula : KBa4Sb3O
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.8244
    b = 8.8244
    c = 16.5936
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 140
  • Band gap = 0.9969 eV
    Direct Gap = 1.041 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 410747

Band structure with spin-orbit coupling