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  1. Third-Parties
  2. MatprojStructure
  3. mp-28037

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-28037
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 3
  • Element list: ['Mo', 'S', 'Br']
  • Chemical System: Br-Mo-S
  • Density: 5.079215140191505
  • Atomic Density: 0.03985343246193104
  • Unit Cell Volume: 752.758248079553
  • Molar Volume: 15.110720427286894
  • Full Formula: Mo12 S6 Br12
  • Reduced Formula: Mo2SBr2
  • Formula Anonymous: AB2C2
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -204.93326876
  • Final energy per atom: -6.8311089586666665
  • 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.