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  1. Third-Parties
  2. MatprojStructure
  3. mp-694875

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-694875
  • 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: 52
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Zn', 'Fe', 'O']
  • Chemical System: Ba-Ca-Fe-O-Zn
  • Density: 4.324089648708903
  • Atomic Density: 0.06307609426526002
  • Unit Cell Volume: 824.401076282868
  • Molar Volume: 9.547421777059478
  • Full Formula: Ba4 Ca4 Zn10 Fe6 O28
  • Reduced Formula: Ba2Ca2Zn5Fe3O14
  • Formula Anonymous: A2B2C3D5E14
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -321.61286935
  • Final energy per atom: -6.184862872115384
  • 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.