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  1. Third-Parties
  2. MatprojStructure
  3. mp-23071

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-23071
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['C', 'Cl', 'F']
  • Chemical System: C-Cl-F
  • Density: 1.6743724022889925
  • Atomic Density: 0.03670177450163785
  • Unit Cell Volume: 1089.8655594490388
  • Molar Volume: 16.408309521195648
  • Full Formula: C8 Cl24 F8
  • Reduced Formula: CCl3F
  • Formula Anonymous: ABC3
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -174.10647309
  • Final energy per atom: -4.35266182725
  • 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.