• Formula : CaTaAlO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.676
    b = 8.9546
    c = 7.3494
    α = 90.0
    β = 114.098
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 3.8797 eV
    Direct Gap = 3.978 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 50718

Band structure with spin-orbit coupling