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  1. Third-Parties
  2. MatprojStructure
  3. mp-653005

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-653005
  • 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: 57
  • Number of elements: 3
  • Element list: ['Ca', 'Fe', 'O']
  • Chemical System: Ca-Fe-O
  • Density: 4.652890296630877
  • Atomic Density: 0.08695692031068403
  • Unit Cell Volume: 655.4969954817576
  • Molar Volume: 6.925430130786366
  • Full Formula: Ca2 Fe22 O33
  • Reduced Formula: Ca2(Fe2O3)11
  • Formula Anonymous: A2B22C33
  • Spacegroup Number: 155
  • Spacegroup Symbol: R32H
  • Crystal System: trigonal
  • Pointgroup: 32

Thermodynamics:

  • Final energy: -452.05873225
  • Final energy per atom: -7.930854951754386
  • 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.