Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-676105

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-676105
  • 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: 27
  • Number of elements: 3
  • Element list: ['Ba', 'Bi', 'F']
  • Chemical System: Ba-Bi-F
  • Density: 5.002777064635888
  • Atomic Density: 0.044219548275695894
  • Unit Cell Volume: 610.5896838127547
  • Molar Volume: 13.618729713052973
  • Full Formula: Ba8 Bi2 F17
  • Reduced Formula: Ba8Bi2F17
  • Formula Anonymous: A2B8C17
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -146.57232082000002
  • Final energy per atom: -5.428604474814815
  • 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.