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  1. Third-Parties
  2. MatprojStructure
  3. mp-1232490

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-1232490
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['Fe', 'P', 'S']
  • Chemical System: Fe-P-S
  • Density: 2.9037426893899365
  • Atomic Density: 0.047774405108316945
  • Unit Cell Volume: 418.6342028677243
  • Molar Volume: 12.60537048309916
  • Full Formula: Fe4 P4 S12
  • Reduced Formula: FePS3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -116.31677373
  • Final energy per atom: -5.815838686499999
  • 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.