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  1. Third-Parties
  2. MatprojStructure
  3. mp-19035

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-19035
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'O']
  • Chemical System: Ba-Fe-O
  • Density: 6.104829477372544
  • Atomic Density: 0.07622032581396788
  • Unit Cell Volume: 65.59929974851559
  • Molar Volume: 7.90096433685987
  • Full Formula: Ba1 Fe1 O3
  • Reduced Formula: BaFeO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -35.94993315
  • Final energy per atom: -7.18998663
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.