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  1. Third-Parties
  2. MatprojStructure
  3. mp-555458

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-555458
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Ba', 'Fe', 'S', 'I']
  • Chemical System: Ba-Fe-I-S
  • Density: 4.6654600438397615
  • Atomic Density: 0.0296001315482422
  • Unit Cell Volume: 506.7545046397192
  • Molar Volume: 20.344979718029748
  • Full Formula: Ba4 Fe2 S4 I5
  • Reduced Formula: Ba4Fe2S4I5
  • Formula Anonymous: A2B4C4D5
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -74.36558049
  • Final energy per atom: -4.957705366
  • 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.