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  1. Third-Parties
  2. MatprojStructure
  3. mp-766971

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-766971
  • 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: 36
  • Number of elements: 3
  • Element list: ['Li', 'Cr', 'S']
  • Chemical System: Cr-Li-S
  • Density: 2.0523687842254086
  • Atomic Density: 0.053474103429793744
  • Unit Cell Volume: 673.2230685693397
  • Molar Volume: 11.261789116121376
  • Full Formula: Li16 Cr4 S16
  • Reduced Formula: Li4CrS4
  • Formula Anonymous: AB4C4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -180.7665043
  • Final energy per atom: -5.021291786111111
  • 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.