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  1. Third-Parties
  2. MatprojStructure
  3. mp-662583

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-662583
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 5
  • Element list: ['Ca', 'Ce', 'C', 'O', 'F']
  • Chemical System: C-Ca-Ce-F-O
  • Density: 3.805484711785132
  • Atomic Density: 0.0789726669443427
  • Unit Cell Volume: 835.7321913227852
  • Molar Volume: 7.6256013542561565
  • Full Formula: Ca6 Ce6 C12 O36 F6
  • Reduced Formula: CaCeC2O6F
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -534.91512711
  • Final energy per atom: -8.104774653181817
  • 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.