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  1. Third-Parties
  2. MatprojStructure
  3. mp-1521637

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-1521637
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Ca', 'Zr', 'Fe', 'O']
  • Chemical System: Ca-Fe-O-Zr
  • Density: 4.222322462655416
  • Atomic Density: 0.07866873979571877
  • Unit Cell Volume: 127.11529415581423
  • Molar Volume: 7.655061941551186
  • Full Formula: Ca2 Zr1 Fe1 O6
  • Reduced Formula: Ca2ZrFeO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -78.71521098
  • Final energy per atom: -7.871521098
  • 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.