Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-816836

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-816836
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 57
  • Number of elements: 3
  • Element list: ['Li', 'Mo', 'O']
  • Chemical System: Li-Mo-O
  • Density: 3.770464057076233
  • Atomic Density: 0.0712342599726915
  • Unit Cell Volume: 800.1767691817339
  • Molar Volume: 8.453994977007774
  • Full Formula: Li6 Mo12 O39
  • Reduced Formula: Li2Mo4O13
  • Formula Anonymous: A2B4C13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -249.32030763
  • Final energy per atom: -4.374040484736842
  • 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.