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  1. Third-Parties
  2. MatprojStructure
  3. mp-542189

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-542189
  • 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: 28
  • Number of elements: 3
  • Element list: ['Fe', 'Mo', 'S']
  • Chemical System: Fe-Mo-S
  • Density: 5.681251308086234
  • Atomic Density: 0.06369750537238711
  • Unit Cell Volume: 439.5776543572146
  • Molar Volume: 9.454280391034906
  • Full Formula: Fe4 Mo8 S16
  • Reduced Formula: Fe(MoS2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -211.74757008
  • Final energy per atom: -7.562413217142857
  • 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.