• Formula : BaAs3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.162
    b = 7.76
    c = 6.015
    α = 90.0
    β = 113.55
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.032 eV
    Metallicity = 0.224
    Topological Z2 indices ν = (1;001)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 86402

Band structure with spin-orbit coupling

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