• Formula : ZrSe3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.41
    b = 3.77
    c = 9.45
    α = 90.0
    β = 97.52
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 60
  • Band gap = 0.3234 eV
    Direct Gap = 0.610 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 25621

Band structure with spin-orbit coupling

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