• Formula : SrCaB5H2ClO10
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.5732
    b = 6.4445
    c = 6.3693
    α = 60.995
    β = 61.257
    γ = 77.191
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 4.8485 eV
    Direct Gap = 5.036 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 91540

Band structure with spin-orbit coupling