• Formula : BaAs2
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.5503
    b = 12.532
    c = 8.038
    α = 90.0
    β = 127.747
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 0.3452 eV
    Direct Gap = 0.346 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 414139

Band structure with spin-orbit coupling

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