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  1. Third-Parties
  2. MatprojStructure
  3. mp-694997

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-694997
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 5
  • Element list: ['K', 'Na', 'Fe', 'H', 'F']
  • Chemical System: F-Fe-H-K-Na
  • Density: 2.638217695373441
  • Atomic Density: 0.07144599373783883
  • Unit Cell Volume: 307.9248933218838
  • Molar Volume: 8.428941141328947
  • Full Formula: K4 Na2 Fe1 H3 F12
  • Reduced Formula: K4Na2FeH3F12
  • Formula Anonymous: AB2C3D4E12
  • Spacegroup Number: 3
  • Spacegroup Symbol: P121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -107.48822149999998
  • Final energy per atom: -4.885828249999999
  • 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.