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  1. Third-Parties
  2. MatprojStructure
  3. mp-554868

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-554868
  • 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: 13
  • Number of elements: 3
  • Element list: ['Al', 'Mo', 'S']
  • Chemical System: Al-Mo-S
  • Density: 4.680826503204873
  • Atomic Density: 0.05491875792454618
  • Unit Cell Volume: 236.71329234832518
  • Molar Volume: 10.965544356035732
  • Full Formula: Al1 Mo4 S8
  • Reduced Formula: Al(MoS2)4
  • Formula Anonymous: AB4C8
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -95.05899529
  • Final energy per atom: -7.312230406923077
  • 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.