Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-541482

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-541482
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 5
  • Element list: ['Ba', 'Ce', 'C', 'O', 'F']
  • Chemical System: Ba-C-Ce-F-O
  • Density: 4.707280300869439
  • Atomic Density: 0.07487574964521297
  • Unit Cell Volume: 293.82009668341965
  • Molar Volume: 8.042845365201647
  • Full Formula: Ba2 Ce2 C4 O12 F2
  • Reduced Formula: BaCeC2O6F
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -179.12158671
  • Final energy per atom: -8.141890305
  • 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.