Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-776874

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-776874
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 4
  • Element list: ['Li', 'V', 'Fe', 'O']
  • Chemical System: Fe-Li-O-V
  • Density: 2.8896006610221345
  • Atomic Density: 0.07028860065709001
  • Unit Cell Volume: 1081.2564098519135
  • Molar Volume: 8.567734602342728
  • Full Formula: Li8 V12 Fe8 O48
  • Reduced Formula: Li2V3(FeO6)2
  • Formula Anonymous: A2B2C3D12
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -591.40962872
  • Final energy per atom: -7.781705641052632
  • 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.