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  1. Third-Parties
  2. MatprojStructure
  3. mp-558588

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-558588
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 3
  • Element list: ['Ba', 'Pt', 'S']
  • Chemical System: Ba-Pt-S
  • Density: 7.415292095988583
  • Atomic Density: 0.04295973909537509
  • Unit Cell Volume: 1675.9878322387506
  • Molar Volume: 14.018103663595864
  • Full Formula: Ba12 Pt24 S36
  • Reduced Formula: BaPt2S3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 92
  • Spacegroup Symbol: P4_12_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -406.2385341
  • Final energy per atom: -5.642201862499999
  • 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.