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  1. Third-Parties
  2. MatprojStructure
  3. mp-645279

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-645279
  • 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: 178
  • Number of elements: 3
  • Element list: ['C', 'O', 'F']
  • Chemical System: C-F-O
  • Density: 2.016398049437362
  • Atomic Density: 0.08911802801422855
  • Unit Cell Volume: 1997.351197802319
  • Molar Volume: 6.7574887979326785
  • Full Formula: C136 O2 F40
  • Reduced Formula: C68OF20
  • Formula Anonymous: AB20C68
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -1400.74516118
  • Final energy per atom: -7.869354838089888
  • 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.