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  1. Third-Parties
  2. MatprojStructure
  3. mp-1095213

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-1095213
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Ba', 'Fe', 'S', 'O']
  • Chemical System: Ba-Fe-O-S
  • Density: 4.036463674458831
  • Atomic Density: 0.04431125923653113
  • Unit Cell Volume: 270.8115320294701
  • Molar Volume: 13.590543044272643
  • Full Formula: Ba2 Fe4 S4 O2
  • Reduced Formula: BaFe2S2O
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -82.06108494
  • Final energy per atom: -6.838423745
  • 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.