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  1. Third-Parties
  2. MatprojStructure
  3. mp-541097

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-541097
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Zr', 'Pb', 'O', 'F']
  • Chemical System: F-O-Pb-Zr
  • Density: 6.419238656334745
  • Atomic Density: 0.08214276281188022
  • Unit Cell Volume: 340.86995666464713
  • Molar Volume: 7.331310213891446
  • Full Formula: Zr6 Pb2 O8 F12
  • Reduced Formula: Zr3Pb(O2F3)2
  • Formula Anonymous: AB3C4D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -223.84006603
  • Final energy per atom: -7.9942880725
  • 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.