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  1. Third-Parties
  2. MatprojStructure
  3. mp-769457

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-769457
  • 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: 62
  • Number of elements: 5
  • Element list: ['Li', 'Ti', 'Cr', 'Fe', 'O']
  • Chemical System: Cr-Fe-Li-O-Ti
  • Density: 3.7781004873344197
  • Atomic Density: 0.09012551428282083
  • Unit Cell Volume: 687.9295002460592
  • Molar Volume: 6.6819488442551975
  • Full Formula: Li8 Ti8 Cr2 Fe8 O36
  • Reduced Formula: Li4Ti4Cr(Fe2O9)2
  • Formula Anonymous: AB4C4D4E18
  • Spacegroup Number: 55
  • Spacegroup Symbol: Pbam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -498.53245581
  • Final energy per atom: -8.040846061451612
  • 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.