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  1. Third-Parties
  2. MatprojStructure
  3. mp-554451

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-554451
  • 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: 12
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'F']
  • Chemical System: Ba-F-Fe
  • Density: 4.615362135811873
  • Atomic Density: 0.06195671169293987
  • Unit Cell Volume: 193.68361670762187
  • Molar Volume: 9.719916689326556
  • Full Formula: Ba2 Fe2 F8
  • Reduced Formula: BaFeF4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -76.55079506
  • Final energy per atom: -6.3792329216666666
  • 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.