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  1. Third-Parties
  2. MatprojStructure
  3. mp-867779

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-867779
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Ta', 'Cr', 'Fe']
  • Chemical System: Cr-Fe-Ta
  • Density: 13.422392098394761
  • Atomic Density: 0.06883133214657984
  • Unit Cell Volume: 58.11306966254548
  • Molar Volume: 8.749127137588365
  • Full Formula: Ta2 Cr1 Fe1
  • Reduced Formula: Ta2CrFe
  • Formula Anonymous: ABC2
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -42.36004898
  • Final energy per atom: -10.590012245
  • 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.