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  1. Third-Parties
  2. MatprojStructure
  3. mp-555482

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-555482
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 5
  • Element list: ['K', 'Zr', 'H', 'O', 'F']
  • Chemical System: F-H-K-O-Zr
  • Density: 3.0479200295322313
  • Atomic Density: 0.07543267958826327
  • Unit Cell Volume: 1060.548298650753
  • Molar Volume: 7.983463921566691
  • Full Formula: K8 Zr8 H16 O8 F40
  • Reduced Formula: KZrH2OF5
  • Formula Anonymous: ABCD2E5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -491.51879836
  • Final energy per atom: -6.1439849795
  • 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.