Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-779057

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-779057
  • 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: 52
  • Number of elements: 4
  • Element list: ['Li', 'Fe', 'B', 'O']
  • Chemical System: B-Fe-Li-O
  • Density: 3.401335368060869
  • Atomic Density: 0.10273674533164433
  • Unit Cell Volume: 506.1480177529362
  • Molar Volume: 5.8617204005830015
  • Full Formula: Li8 Fe8 B8 O28
  • Reduced Formula: Li2Fe2B2O7
  • Formula Anonymous: A2B2C2D7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -393.06503999
  • Final energy per atom: -7.5589430767307695
  • 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.