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  1. Third-Parties
  2. MatprojStructure
  3. mp-849286

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-849286
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 3
  • Element list: ['Ba', 'Ga', 'S']
  • Chemical System: Ba-Ga-S
  • Density: 3.8124314066776956
  • Atomic Density: 0.03967898665973987
  • Unit Cell Volume: 2116.989547145625
  • Molar Volume: 15.177153619475725
  • Full Formula: Ba12 Ga24 S48
  • Reduced Formula: Ba(GaS2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -417.07682433
  • Final energy per atom: -4.9652002896428575
  • 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.