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  1. Third-Parties
  2. MatprojStructure
  3. mp-557161

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-557161
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Ba', 'Fe', 'S', 'F']
  • Chemical System: Ba-F-Fe-S
  • Density: 4.273669678653057
  • Atomic Density: 0.044408350393605425
  • Unit Cell Volume: 1531.2435476052192
  • Molar Volume: 13.560829678706458
  • Full Formula: Ba16 Fe12 S24 F16
  • Reduced Formula: Ba4Fe3(S3F2)2
  • Formula Anonymous: A3B4C4D6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -411.78388251
  • Final energy per atom: -6.055645331029412
  • 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.