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  1. Third-Parties
  2. MatprojStructure
  3. mp-16531

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-16531
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Ba', 'La', 'Fe', 'S']
  • Chemical System: Ba-Fe-La-S
  • Density: 4.834253034102211
  • Atomic Density: 0.0415031957712953
  • Unit Cell Volume: 433.70154190510004
  • Molar Volume: 14.510065184341952
  • Full Formula: Ba2 La4 Fe2 S10
  • Reduced Formula: BaLa2FeS5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -118.78214549
  • Final energy per atom: -6.599008082777778
  • 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.