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  1. Third-Parties
  2. MatprojStructure
  3. mp-821363

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-821363
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 47
  • Number of elements: 4
  • Element list: ['Ba', 'Fe', 'O', 'F']
  • Chemical System: Ba-F-Fe-O
  • Density: 4.269128143611494
  • Atomic Density: 0.062404197500078494
  • Unit Cell Volume: 753.1544652896287
  • Molar Volume: 9.650217455312083
  • Full Formula: Ba7 Fe6 O2 F32
  • Reduced Formula: Ba7Fe6(OF16)2
  • Formula Anonymous: A2B6C7D32
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -283.16482894
  • Final energy per atom: -6.024783594468086
  • 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.