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  1. Third-Parties
  2. MatprojStructure
  3. mp-600215

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-600215
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 136
  • Number of elements: 6
  • Element list: ['P', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-H-N-O-P
  • Density: 1.2642232199480703
  • Atomic Density: 0.08921670909410402
  • Unit Cell Volume: 1524.378128053904
  • Molar Volume: 6.75001445485729
  • Full Formula: P8 H72 C16 N8 O24 F8
  • Reduced Formula: PH9C2NO3F
  • Formula Anonymous: ABCD2E3F9
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -766.21720911
  • Final energy per atom: -5.633950066985294
  • 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.