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  1. Third-Parties
  2. MatprojStructure
  3. mp-532089

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-532089
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 99
  • Number of elements: 3
  • Element list: ['Ca', 'Er', 'F']
  • Chemical System: Ca-Er-F
  • Density: 4.886736791862197
  • Atomic Density: 0.07697232272023692
  • Unit Cell Volume: 1286.1765957073262
  • Molar Volume: 7.823774244007202
  • Full Formula: Ca20 Er10 F69
  • Reduced Formula: Ca20Er10F69
  • Formula Anonymous: A10B20C69
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -642.34636845
  • Final energy per atom: -6.488347156060606
  • 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.