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  1. Third-Parties
  2. MatprojStructure
  3. mp-1095148

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-1095148
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 3
  • Element list: ['Ti', 'Fe', 'As']
  • Chemical System: As-Fe-Ti
  • Density: 7.119787533101397
  • Atomic Density: 0.07200721933686652
  • Unit Cell Volume: 124.98746768564838
  • Molar Volume: 8.36324581821029
  • Full Formula: Ti3 Fe3 As3
  • Reduced Formula: TiFeAs
  • Formula Anonymous: ABC
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -69.13154142
  • Final energy per atom: -7.681282380000001
  • 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.