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  1. Third-Parties
  2. MatprojStructure
  3. mp-5450

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-5450
  • 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: 18
  • Number of elements: 3
  • Element list: ['K', 'Zr', 'F']
  • Chemical System: F-K-Zr
  • Density: 3.4121702210830778
  • Atomic Density: 0.06525403454739555
  • Unit Cell Volume: 275.8450128769613
  • Molar Volume: 9.228763863828185
  • Full Formula: K4 Zr2 F12
  • Reduced Formula: K2ZrF6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -110.38844396
  • Final energy per atom: -6.132691331111111
  • 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.