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  1. Third-Parties
  2. MatprojStructure
  3. mp-561300

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-561300
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'F']
  • Chemical System: C-F-H-N
  • Density: 1.1924387569113941
  • Atomic Density: 0.10378392123173924
  • Unit Cell Volume: 443.2285796687769
  • Molar Volume: 5.802575860044018
  • Full Formula: H28 C6 N2 F10
  • Reduced Formula: H14C3NF5
  • Formula Anonymous: AB3C5D14
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -229.31507839
  • Final energy per atom: -4.9851103997826085
  • 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.