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  1. Third-Parties
  2. MatprojStructure
  3. mp-504563

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-504563
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'Se']
  • Chemical System: Ba-Fe-Se
  • Density: 5.318568614546303
  • Atomic Density: 0.0395505658807335
  • Unit Cell Volume: 606.8181191736439
  • Molar Volume: 15.226433872425579
  • Full Formula: Ba4 Fe8 Se12
  • Reduced Formula: BaFe2Se3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -142.38650513
  • Final energy per atom: -5.932771047083333
  • 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.