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  1. Third-Parties
  2. MatprojStructure
  3. mp-557176

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-557176
  • 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: 42
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'O', 'F']
  • Chemical System: B-Ba-F-O
  • Density: 4.680411540967465
  • Atomic Density: 0.06379214363103314
  • Unit Cell Volume: 658.3882843461644
  • Molar Volume: 9.440254578732159
  • Full Formula: Ba10 B8 O20 F4
  • Reduced Formula: Ba5B4(O5F)2
  • Formula Anonymous: A2B4C5D10
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -317.04950913000005
  • Final energy per atom: -7.548797836428572
  • 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.