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  1. Third-Parties
  2. MatprojStructure
  3. mp-699253

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-699253
  • 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: 88
  • Number of elements: 6
  • Element list: ['K', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-K-O-S
  • Density: 2.266462795783919
  • Atomic Density: 0.07389420345964194
  • Unit Cell Volume: 1190.8917869053435
  • Molar Volume: 8.149679512127161
  • Full Formula: K8 H8 C12 S8 O28 F24
  • Reduced Formula: K2H2C3S2O7F6
  • Formula Anonymous: A2B2C2D3E6F7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -518.59952035
  • Final energy per atom: -5.893176367613637
  • 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.