• Formula : CsTa(PO4)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.072
    b = 5.217
    c = 8.852
    α = 89.95
    β = 92.77
    γ = 120.88
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 3.5265 eV
    Direct Gap = 3.612 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 20726

Band structure with spin-orbit coupling