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  1. Third-Parties
  2. MatprojStructure
  3. mp-696078

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-696078
  • 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: 68
  • Number of elements: 6
  • Element list: ['K', 'Zr', 'H', 'S', 'O', 'F']
  • Chemical System: F-H-K-O-S-Zr
  • Density: 2.670334491190051
  • Atomic Density: 0.06546612739877603
  • Unit Cell Volume: 1038.7050937928452
  • Molar Volume: 9.198865121984582
  • Full Formula: K12 Zr4 H8 S4 O20 F20
  • Reduced Formula: K3ZrH2S(OF)5
  • Formula Anonymous: ABC2D3E5F5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -414.62394169
  • Final energy per atom: -6.097410907205882
  • 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.