Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-758969

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-758969
  • 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: 104
  • Number of elements: 4
  • Element list: ['Li', 'Mn', 'S', 'O']
  • Chemical System: Li-Mn-O-S
  • Density: 2.7619698050537704
  • Atomic Density: 0.08286359933727488
  • Unit Cell Volume: 1255.0746145686342
  • Molar Volume: 7.267534608879867
  • Full Formula: Li16 Mn8 S16 O64
  • Reduced Formula: Li2Mn(SO4)2
  • Formula Anonymous: AB2C2D8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -713.46508942
  • Final energy per atom: -6.860241244423078
  • 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.