Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-531674

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-531674
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 98
  • Number of elements: 3
  • Element list: ['Al', 'Fe', 'O']
  • Chemical System: Al-Fe-O
  • Density: 4.114008729588097
  • Atomic Density: 0.09978153789677845
  • Unit Cell Volume: 982.1456159693449
  • Molar Volume: 6.035325659371734
  • Full Formula: Al28 Fe14 O56
  • Reduced Formula: Al2FeO4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -782.9004294700001
  • Final energy per atom: -7.988779892551021
  • 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.