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  1. Third-Parties
  2. MatprojStructure
  3. mp-675179

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-675179
  • 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: 17
  • Number of elements: 3
  • Element list: ['Ba', 'Bi', 'F']
  • Chemical System: Ba-Bi-F
  • Density: 5.785193924570826
  • Atomic Density: 0.05598398834159352
  • Unit Cell Volume: 303.65825128914196
  • Molar Volume: 10.756898424698026
  • Full Formula: Ba3 Bi2 F12
  • Reduced Formula: Ba3Bi2F12
  • Formula Anonymous: A2B3C12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -95.60422063
  • Final energy per atom: -5.6237776841176474
  • 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.