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  1. Third-Parties
  2. MatprojStructure
  3. mp-13680

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-13680
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'O', 'F']
  • Chemical System: B-Ba-F-O
  • Density: 4.3574841547372625
  • Atomic Density: 0.07120085001257781
  • Unit Cell Volume: 337.07462756077126
  • Molar Volume: 8.457961890814751
  • Full Formula: Ba4 B4 O4 F12
  • Reduced Formula: BaBOF3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -161.25935631000002
  • Final energy per atom: -6.719139846250001
  • 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.