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  1. Third-Parties
  2. MatprojStructure
  3. mp-1043874

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-1043874
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 5
  • Element list: ['Ca', 'La', 'Fe', 'Ni', 'O']
  • Chemical System: Ca-Fe-La-Ni-O
  • Density: 5.613395886788333
  • Atomic Density: 0.08678581413787478
  • Unit Cell Volume: 230.4524097478238
  • Molar Volume: 6.9390842499129555
  • Full Formula: Ca2 La2 Fe2 Ni2 O12
  • Reduced Formula: CaLaFeNiO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -148.8117848
  • Final energy per atom: -7.4405892399999995
  • 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.