• Formula : CaPPt
  • Space Group : Pmc2_1 (26)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.344
    b = 8.311
    c = 6.519
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.164
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 60826

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes