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  1. Third-Parties
  2. MatprojStructure
  3. mp-652683

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-652683
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'O']
  • Chemical System: Ba-Fe-O
  • Density: 4.626406131388105
  • Atomic Density: 0.06737237968380394
  • Unit Cell Volume: 1128.0587142192055
  • Molar Volume: 8.93858995075351
  • Full Formula: Ba8 Fe24 O44
  • Reduced Formula: Ba2Fe6O11
  • Formula Anonymous: A2B6C11
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -586.74390555
  • Final energy per atom: -7.720314546710527
  • 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.