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  1. Third-Parties
  2. MatprojStructure
  3. mp-557968

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-557968
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 136
  • Number of elements: 5
  • Element list: ['Ba', 'Ti', 'Si', 'O', 'F']
  • Chemical System: Ba-F-O-Si-Ti
  • Density: 4.369383716427951
  • Atomic Density: 0.07350611216777961
  • Unit Cell Volume: 1850.1862768850633
  • Molar Volume: 8.192707493839842
  • Full Formula: Ba16 Ti16 Si16 O72 F16
  • Reduced Formula: Ba2Ti2Si2O9F2
  • Formula Anonymous: A2B2C2D2E9
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1114.70332287
  • Final energy per atom: -8.196347962279411
  • 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.