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  1. Third-Parties
  2. MatprojStructure
  3. mp-867714

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-867714
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 11
  • Number of elements: 4
  • Element list: ['Li', 'Fe', 'P', 'S']
  • Chemical System: Fe-Li-P-S
  • Density: 2.565612041778282
  • Atomic Density: 0.05244487836048073
  • Unit Cell Volume: 209.74402732696453
  • Molar Volume: 11.482800510293337
  • Full Formula: Li2 Fe1 P2 S6
  • Reduced Formula: Li2Fe(PS3)2
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -57.19542646
  • Final energy per atom: -5.199584223636363
  • 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.