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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196681

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-1196681
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'S']
  • Chemical System: Ba-Fe-S
  • Density: 5.410987263447894
  • Atomic Density: 0.06124656297419177
  • Unit Cell Volume: 946.9919156841532
  • Molar Volume: 9.832618301434522
  • Full Formula: Ba6 Fe25 S27
  • Reduced Formula: Ba6Fe25S27
  • Formula Anonymous: A6B25C27
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -387.58768666
  • Final energy per atom: -6.682546321724137
  • 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.