Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-778476

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-778476
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Li', 'Mn', 'Fe', 'B', 'O']
  • Chemical System: B-Fe-Li-Mn-O
  • Density: 3.190292072632542
  • Atomic Density: 0.09539465077325036
  • Unit Cell Volume: 377.37965083147793
  • Molar Volume: 6.312870492407808
  • Full Formula: Li6 Mn5 Fe1 B6 O18
  • Reduced Formula: Li6Mn5Fe(BO3)6
  • Formula Anonymous: AB5C6D6E18
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -284.41528035
  • Final energy per atom: -7.900424454166666
  • 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.