Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217300

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-1217300
  • 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: 6
  • Number of elements: 3
  • Element list: ['Th', 'Al', 'Fe']
  • Chemical System: Al-Fe-Th
  • Density: 7.866259654668269
  • Atomic Density: 0.06266983249090295
  • Unit Cell Volume: 95.73984422043812
  • Molar Volume: 9.609313637265846
  • Full Formula: Th1 Al2 Fe3
  • Reduced Formula: ThAl2Fe3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -42.10983794
  • Final energy per atom: -7.018306323333333
  • 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.