Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-776592

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-776592
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 111
  • Number of elements: 5
  • Element list: ['Li', 'Mn', 'C', 'S', 'O']
  • Chemical System: C-Li-Mn-O-S
  • Density: 2.6113336181856317
  • Atomic Density: 0.09111533507270499
  • Unit Cell Volume: 1218.2362048213745
  • Molar Volume: 6.609360274200458
  • Full Formula: Li19 Mn8 C16 S4 O64
  • Reduced Formula: Li19Mn8C16(SO16)4
  • Formula Anonymous: A4B8C16D19E64
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -818.04634329
  • Final energy per atom: -7.3697868764864864
  • 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.