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  1. Third-Parties
  2. MatprojStructure
  3. mp-1041349

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-1041349
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 3
  • Element list: ['Ba', 'Bi', 'F']
  • Chemical System: Ba-Bi-F
  • Density: 5.115027534755005
  • Atomic Density: 0.05784121163270384
  • Unit Cell Volume: 622.3936010988632
  • Molar Volume: 10.411505205390682
  • Full Formula: Ba4 Bi4 F28
  • Reduced Formula: BaBiF7
  • Formula Anonymous: ABC7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -178.84612682
  • Final energy per atom: -4.967947967222222
  • 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.