Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-766008

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-766008
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 5
  • Element list: ['Li', 'Ti', 'Fe', 'Ni', 'O']
  • Chemical System: Fe-Li-Ni-O-Ti
  • Density: 4.2614898674936175
  • Atomic Density: 0.09937333619558969
  • Unit Cell Volume: 281.7657238043164
  • Molar Volume: 6.060117321760273
  • Full Formula: Li4 Ti2 Fe3 Ni3 O16
  • Reduced Formula: Li4Ti2Fe3Ni3O16
  • Formula Anonymous: A2B3C3D4E16
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -194.87654979
  • Final energy per atom: -6.959876778214286
  • 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.