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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196078

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-1196078
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 5
  • Element list: ['P', 'H', 'C', 'N', 'F']
  • Chemical System: C-F-H-N-P
  • Density: 1.0733633961213815
  • Atomic Density: 0.09182558323571526
  • Unit Cell Volume: 1306.825350533972
  • Molar Volume: 6.558238508043266
  • Full Formula: P4 H72 C24 N4 F16
  • Reduced Formula: PH18C6NF4
  • Formula Anonymous: ABC4D6E18
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -627.65521584
  • Final energy per atom: -5.230460132
  • 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.