• Formula : KHSeO3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.003
    b = 5.726
    c = 6.729
    α = 108.95
    β = 107.31
    γ = 91.27
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 68
  • Band gap = 4.525 eV
    Direct Gap = 4.707 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 20862

Band structure with spin-orbit coupling