• Formula : VAg(PSe3)2
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 6.3399
    b = 11.02
    c = 6.9819
    α = 90.0
    β = 106.82
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.288
    Topological Z2 indices ν = (1;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 68143

Band structure with spin-orbit coupling

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