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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217496

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-1217496
  • 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: 24
  • Number of elements: 3
  • Element list: ['Th', 'Sc', 'Fe']
  • Chemical System: Fe-Sc-Th
  • Density: 8.515410166620262
  • Atomic Density: 0.06702697889918459
  • Unit Cell Volume: 358.0647732325583
  • Molar Volume: 8.984651940016445
  • Full Formula: Th3 Sc3 Fe18
  • Reduced Formula: ThScFe6
  • Formula Anonymous: ABC6
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -197.08547958000003
  • Final energy per atom: -8.2118949825
  • 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.