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  1. Third-Parties
  2. MatprojStructure
  3. mp-999069

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-999069
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ti', 'Al', 'Fe']
  • Chemical System: Al-Fe-Ti
  • Density: 5.16108470173437
  • Atomic Density: 0.06962518998330988
  • Unit Cell Volume: 57.45047160314902
  • Molar Volume: 8.649370668063657
  • Full Formula: Ti2 Al1 Fe1
  • Reduced Formula: Ti2AlFe
  • Formula Anonymous: ABC2
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -28.93544633
  • Final energy per atom: -7.2338615825
  • 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.