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  1. Third-Parties
  2. MatprojStructure
  3. mp-618964

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-618964
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'S']
  • Chemical System: Ba-Fe-S
  • Density: 4.0875446331829846
  • Atomic Density: 0.038988175068806766
  • Unit Cell Volume: 1025.9520977682992
  • Molar Volume: 15.446069864444947
  • Full Formula: Ba10 Fe8 S22
  • Reduced Formula: Ba5Fe4S11
  • Formula Anonymous: A4B5C11
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -236.73381627
  • Final energy per atom: -5.91834540675
  • 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.