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  1. Third-Parties
  2. MatprojStructure
  3. mp-1182586

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-1182586
  • 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: 60
  • Number of elements: 4
  • Element list: ['Ba', 'Te', 'S', 'O']
  • Chemical System: Ba-O-S-Te
  • Density: 2.834834475013509
  • Atomic Density: 0.04767039371526787
  • Unit Cell Volume: 1258.642845670125
  • Molar Volume: 12.632873971987419
  • Full Formula: Ba4 Te4 S16 O36
  • Reduced Formula: BaTeS4O9
  • Formula Anonymous: ABC4D9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -332.1391815
  • Final energy per atom: -5.535653025
  • 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.