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  1. Third-Parties
  2. MatprojStructure
  3. mp-1025874

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-1025874
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 2
  • Element list: ['Mo', 'S']
  • Chemical System: Mo-S
  • Density: 2.799181734792809
  • Atomic Density: 0.03159317753277078
  • Unit Cell Volume: 284.87163061279716
  • Molar Volume: 19.061522867566552
  • Full Formula: Mo3 S6
  • Reduced Formula: MoS2
  • Formula Anonymous: AB2
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -68.16273822
  • Final energy per atom: -7.57363758
  • 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.