Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-698680

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-698680
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 3
  • Element list: ['Fe', 'Ni', 'O']
  • Chemical System: Fe-Ni-O
  • Density: 4.9803682932695965
  • Atomic Density: 0.08968423589841312
  • Unit Cell Volume: 780.5162111130679
  • Molar Volume: 6.714826412549673
  • Full Formula: Fe21 Ni9 O40
  • Reduced Formula: Fe21Ni9O40
  • Formula Anonymous: A9B21C40
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -531.89682226
  • Final energy per atom: -7.598526032285714
  • 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.