• Formula : CsGaP3HO10
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.0613
    b = 8.7105
    c = 6.2195
    α = 90.0
    β = 111.993
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 98
  • Band gap = 5.0435 eV
    Direct Gap = 5.116 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 409692

Band structure with spin-orbit coupling