• Formula : K3CaP2HO8
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.878
    b = 5.735
    c = 7.436
    α = 90.0
    β = 94.28
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 96
  • Band gap = 5.1444 eV
    Direct Gap = 5.144 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 35344

Band structure with spin-orbit coupling