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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197490

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-1197490
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 5
  • Element list: ['K', 'Fe', 'H', 'C', 'O']
  • Chemical System: C-Fe-H-K-O
  • Density: 1.917037554947877
  • Atomic Density: 0.06043716448411701
  • Unit Cell Volume: 1786.9799306746527
  • Molar Volume: 9.964300627609076
  • Full Formula: K4 Fe12 H4 C44 O44
  • Reduced Formula: KFe3H(CO)11
  • Formula Anonymous: ABC3D11E11
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -809.32285366
  • Final energy per atom: -7.4937301264814815
  • 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.