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  1. Third-Parties
  2. MatprojStructure
  3. mp-667381

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-667381
  • 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: 108
  • Number of elements: 5
  • Element list: ['Ba', 'Ce', 'C', 'O', 'F']
  • Chemical System: Ba-C-Ce-F-O
  • Density: 4.35330685942764
  • Atomic Density: 0.06870518435875932
  • Unit Cell Volume: 1571.9337777489122
  • Molar Volume: 8.765191180557876
  • Full Formula: Ba12 Ce8 C20 O60 F8
  • Reduced Formula: Ba3Ce2C5O15F2
  • Formula Anonymous: A2B2C3D5E15
  • Spacegroup Number: 3
  • Spacegroup Symbol: P121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -874.48541705
  • Final energy per atom: -8.097087194907408
  • 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.