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  1. Third-Parties
  2. MatprojStructure
  3. mp-1046571

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-1046571
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 4
  • Element list: ['Ba', 'Tl', 'Fe', 'O']
  • Chemical System: Ba-Fe-O-Tl
  • Density: 6.408660512188535
  • Atomic Density: 0.06489893728761895
  • Unit Cell Volume: 261.94573764219655
  • Molar Volume: 9.27925943272552
  • Full Formula: Ba2 Tl2 Fe3 O10
  • Reduced Formula: Ba2Tl2Fe3O10
  • Formula Anonymous: A2B2C3D10
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -112.46330538
  • Final energy per atom: -6.615488551764706
  • 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.