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  1. Third-Parties
  2. MatprojStructure
  3. mp-676889

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-676889
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 43
  • Number of elements: 3
  • Element list: ['Ba', 'Ta', 'S']
  • Chemical System: Ba-S-Ta
  • Density: 4.877651674418693
  • Atomic Density: 0.03682470510493893
  • Unit Cell Volume: 1167.694347516522
  • Molar Volume: 16.353534245118258
  • Full Formula: Ba11 Ta6 S26
  • Reduced Formula: Ba11(Ta3S13)2
  • Formula Anonymous: A6B11C26
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -280.16046489
  • Final energy per atom: -6.515359648604652
  • 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.