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  1. Third-Parties
  2. MatprojStructure
  3. mp-685267

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-685267
  • 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: 120
  • Number of elements: 3
  • Element list: ['Cr', 'Ga', 'S']
  • Chemical System: Cr-Ga-S
  • Density: 3.7428151148036157
  • Atomic Density: 0.05390980479561339
  • Unit Cell Volume: 2225.940169046287
  • Molar Volume: 11.170770851112444
  • Full Formula: Cr36 Ga12 S72
  • Reduced Formula: Cr3GaS6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -795.29981449
  • Final energy per atom: -6.627498454083334
  • 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.