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  1. Third-Parties
  2. MatprojStructure
  3. mp-770939

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-770939
  • 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: 52
  • Number of elements: 5
  • Element list: ['Li', 'Fe', 'As', 'C', 'O']
  • Chemical System: As-C-Fe-Li-O
  • Density: 3.1316197065711915
  • Atomic Density: 0.088959063978636
  • Unit Cell Volume: 584.5385245115448
  • Molar Volume: 6.769563988944679
  • Full Formula: Li12 Fe4 As4 C4 O28
  • Reduced Formula: Li3FeAsCO7
  • Formula Anonymous: ABCD3E7
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -356.809175
  • Final energy per atom: -6.861714903846154
  • 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.