Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-768667

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-768667
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['Li', 'Fe', 'P', 'C', 'O']
  • Chemical System: C-Fe-Li-O-P
  • Density: 2.7464613704741625
  • Atomic Density: 0.09060686296531846
  • Unit Cell Volume: 551.834578128353
  • Molar Volume: 6.646451011448318
  • Full Formula: Li10 Fe4 P4 C4 O28
  • Reduced Formula: Li5Fe2P2(CO7)2
  • Formula Anonymous: A2B2C2D5E14
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -365.5798762
  • Final energy per atom: -7.311597524
  • 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.