• Formula : MnClO3
  • Space Group : Ccm2_1 (36)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.154
    b = 10.083
    c = 5.009
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 1.599 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 416749

Band structure with spin-orbit coupling

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