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  1. Third-Parties
  2. MatprojStructure
  3. mp-650518

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-650518
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 4
  • Element list: ['Ca', 'Y', 'Fe', 'O']
  • Chemical System: Ca-Fe-O-Y
  • Density: 4.179214599239776
  • Atomic Density: 0.07860297083986247
  • Unit Cell Volume: 1170.4392215331306
  • Molar Volume: 7.661467112062322
  • Full Formula: Ca16 Y4 Fe20 O52
  • Reduced Formula: Ca4YFe5O13
  • Formula Anonymous: AB4C5D13
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -714.25241753
  • Final energy per atom: -7.763613234021739
  • 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.