• Formula : BaMnO3
  • Space Group : Ccm2_1 (36)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.8444
    b = 9.8444
    c = 4.8082
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 86
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.355
    Topological Z2 indices ν = (1;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 89996

Band structure with spin-orbit coupling

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