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  1. Third-Parties
  2. MatprojStructure
  3. mp-755664

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-755664
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Li', 'Ta', 'S']
  • Chemical System: Li-S-Ta
  • Density: 6.555200954580516
  • Atomic Density: 0.05796698779301105
  • Unit Cell Volume: 379.526362117655
  • Molar Volume: 10.388914430923865
  • Full Formula: Li4 Ta6 S12
  • Reduced Formula: Li2(TaS2)3
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 182
  • Spacegroup Symbol: P6_322
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -162.02174646
  • Final energy per atom: -7.364624839090909
  • 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.