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  1. Third-Parties
  2. MatprojStructure
  3. mp-568030

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-568030
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 3
  • Element list: ['Th', 'Al', 'Fe']
  • Chemical System: Al-Fe-Th
  • Density: 4.922844274565209
  • Atomic Density: 0.0628152411599681
  • Unit Cell Volume: 413.9122849785331
  • Molar Volume: 9.587069393976767
  • Full Formula: Th2 Al20 Fe4
  • Reduced Formula: Th(Al5Fe)2
  • Formula Anonymous: AB2C10
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -132.69347077
  • Final energy per atom: -5.103595029615385
  • 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.