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  1. Third-Parties
  2. MatprojStructure
  3. mp-558845

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-558845
  • 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: 84
  • Number of elements: 6
  • Element list: ['P', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-H-N-O-P
  • Density: 1.4652910746142416
  • Atomic Density: 0.09851846201308936
  • Unit Cell Volume: 852.6320679756409
  • Molar Volume: 6.112702773618093
  • Full Formula: P4 H40 C12 N8 O16 F4
  • Reduced Formula: PH10C3N2O4F
  • Formula Anonymous: ABC2D3E4F10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -506.78876175
  • Final energy per atom: -6.033199544642857
  • 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.