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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195713

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-1195713
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Ba', 'Fe', 'S', 'Br']
  • Chemical System: Ba-Br-Fe-S
  • Density: 4.3149887950954655
  • Atomic Density: 0.034596551605468935
  • Unit Cell Volume: 1040.5661353344017
  • Molar Volume: 17.40676593631382
  • Full Formula: Ba12 Fe4 S16 Br4
  • Reduced Formula: Ba3FeS4Br
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -199.41514097
  • Final energy per atom: -5.539309471388889
  • 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.