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  1. Third-Parties
  2. MatprojStructure
  3. mp-643945

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-643945
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Ti', 'Fe', 'H']
  • Chemical System: Fe-H-Ti
  • Density: 5.84493077688095
  • Atomic Density: 0.13316826510849275
  • Unit Cell Volume: 60.07437277554353
  • Molar Volume: 4.522204111537938
  • Full Formula: Ti2 Fe2 H4
  • Reduced Formula: TiFeH2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -49.18237001
  • Final energy per atom: -6.14779625125
  • 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.