Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-774626

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-774626
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 5
  • Element list: ['Li', 'Ti', 'Mn', 'Fe', 'O']
  • Chemical System: Fe-Li-Mn-O-Ti
  • Density: 3.835807983070997
  • Atomic Density: 0.09055340439487203
  • Unit Cell Volume: 684.6788413347716
  • Molar Volume: 6.650374770825324
  • Full Formula: Li8 Ti6 Mn8 Fe4 O36
  • Reduced Formula: Li4Ti3Mn4(FeO9)2
  • Formula Anonymous: A2B3C4D4E18
  • Spacegroup Number: 26
  • Spacegroup Symbol: Pmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -496.22636968
  • Final energy per atom: -8.003651123870968
  • 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.