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  1. Third-Parties
  2. MatprojStructure
  3. mp-617840

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-617840
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 5
  • Element list: ['Ba', 'Ce', 'C', 'O', 'F']
  • Chemical System: Ba-C-Ce-F-O
  • Density: 4.254929253553465
  • Atomic Density: 0.0671525597066007
  • Unit Cell Volume: 804.1391160059104
  • Molar Volume: 8.967849902239928
  • Full Formula: Ba6 Ce4 C10 O30 F4
  • Reduced Formula: Ba3Ce2C5O15F2
  • Formula Anonymous: A2B2C3D5E15
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -441.7711993000001
  • Final energy per atom: -8.180948135185186
  • 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.