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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194856

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-1194856
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 188
  • Number of elements: 6
  • Element list: ['P', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-O-P-S
  • Density: 1.4535539044296524
  • Atomic Density: 0.08289620046481308
  • Unit Cell Volume: 2267.8964650472767
  • Molar Volume: 7.264676458309107
  • Full Formula: P12 H84 C36 S8 O24 F24
  • Reduced Formula: P3H21C9S2(OF)6
  • Formula Anonymous: A2B3C6D6E9F21
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1027.07162194
  • Final energy per atom: -5.463146925212767
  • 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.