Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-756149

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-756149
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Li', 'Nb', 'Fe', 'O']
  • Chemical System: Fe-Li-Nb-O
  • Density: 4.691547169919598
  • Atomic Density: 0.0882516354533364
  • Unit Cell Volume: 226.62469536414568
  • Molar Volume: 6.823829075875024
  • Full Formula: Li3 Nb4 Fe1 O12
  • Reduced Formula: Li3Nb4FeO12
  • Formula Anonymous: AB3C4D12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -168.77939158
  • Final energy per atom: -8.438969579
  • 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.