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  1. Third-Parties
  2. MatprojStructure
  3. mp-698449

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-698449
  • 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: 50
  • Number of elements: 6
  • Element list: ['P', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-H-N-O-P
  • Density: 1.4328825534466052
  • Atomic Density: 0.09889892966458373
  • Unit Cell Volume: 505.56664434666055
  • Molar Volume: 6.0891869916328965
  • Full Formula: P2 H24 C4 N12 O6 F2
  • Reduced Formula: PH12C2N6O3F
  • Formula Anonymous: ABC2D3E6F12
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -309.33188635
  • Final energy per atom: -6.186637727
  • 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.