Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-777649

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-777649
  • 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: 48
  • Number of elements: 5
  • Element list: ['Li', 'Mn', 'Fe', 'B', 'O']
  • Chemical System: B-Fe-Li-Mn-O
  • Density: 3.120866220297007
  • Atomic Density: 0.09334790321548293
  • Unit Cell Volume: 514.2054437923207
  • Molar Volume: 6.451286587657549
  • Full Formula: Li8 Mn7 Fe1 B8 O24
  • Reduced Formula: Li8Mn7Fe(BO3)8
  • Formula Anonymous: AB7C8D8E24
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -379.65950106
  • Final energy per atom: -7.90957293875
  • 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.