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  1. Third-Parties
  2. MatprojStructure
  3. mp-672715

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-672715
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'S']
  • Chemical System: Ba-Fe-S
  • Density: 4.09686181409579
  • Atomic Density: 0.03816836947407859
  • Unit Cell Volume: 1414.7840409235505
  • Molar Volume: 15.777830813783744
  • Full Formula: Ba14 Fe12 S28
  • Reduced Formula: Ba7(Fe3S7)2
  • Formula Anonymous: A6B7C14
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -317.08301943
  • Final energy per atom: -5.871907767222222
  • 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.