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  1. Third-Parties
  2. MatprojStructure
  3. mp-601774

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-601774
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 176
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'F']
  • Chemical System: C-F-H-N
  • Density: 1.1915467596844733
  • Atomic Density: 0.11855622386418184
  • Unit Cell Volume: 1484.5277140542687
  • Molar Volume: 5.079565259179453
  • Full Formula: H112 C32 N8 F24
  • Reduced Formula: H14C4NF3
  • Formula Anonymous: AB3C4D14
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -902.23616455
  • Final energy per atom: -5.126341844034091
  • 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.