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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204862

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-1204862
  • 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: 68
  • Number of elements: 5
  • Element list: ['Ba', 'Ga', 'Fe', 'S', 'F']
  • Chemical System: Ba-F-Fe-Ga-S
  • Density: 4.42672216017216
  • Atomic Density: 0.04473836388182374
  • Unit Cell Volume: 1519.9482971621806
  • Molar Volume: 13.46079793151906
  • Full Formula: Ba16 Ga8 Fe4 S24 F16
  • Reduced Formula: Ba4Ga2Fe(S3F2)2
  • Formula Anonymous: AB2C4D4E6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -374.22051066
  • Final energy per atom: -5.50324280382353
  • 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.