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  1. Third-Parties
  2. MatprojStructure
  3. mp-558970

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-558970
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'F']
  • Chemical System: C-F-H-N
  • Density: 1.246124744499861
  • Atomic Density: 0.10173858862128479
  • Unit Cell Volume: 530.7720574049976
  • Molar Volume: 5.919229705866102
  • Full Formula: H32 C6 N2 F14
  • Reduced Formula: H16C3NF7
  • Formula Anonymous: AB3C7D16
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -265.12661075
  • Final energy per atom: -4.909752050925926
  • 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.