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  1. Third-Parties
  2. MatprojStructure
  3. mp-556689

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-556689
  • 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: 42
  • Number of elements: 3
  • Element list: ['K', 'Zr', 'F']
  • Chemical System: F-K-Zr
  • Density: 3.698059696329197
  • Atomic Density: 0.06918852518235628
  • Unit Cell Volume: 607.0370757188851
  • Molar Volume: 8.703958848852153
  • Full Formula: K6 Zr6 F30
  • Reduced Formula: KZrF5
  • Formula Anonymous: ABC5
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -275.20107637
  • Final energy per atom: -6.552406580238095
  • 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.