• Formula : TaAs2
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.3385
    b = 3.3851
    c = 7.7568
    α = 90.0
    β = 119.7
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 46
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.322
    Topological Z2 indices ν = (1;110)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 107966

Band structure with spin-orbit coupling

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