• Formula : CdAs2
  • Space Group : I4_122 (98)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.956
    b = 7.956
    c = 4.674
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 44
  • Band gap = 0.2887 eV
    Direct Gap = 0.909 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 16037

Band structure with spin-orbit coupling

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