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  1. Third-Parties
  2. MatprojStructure
  3. mp-1225140

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-1225140
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Fe', 'H', 'C', 'N', 'O']
  • Chemical System: C-Fe-H-N-O
  • Density: 1.7229430020631982
  • Atomic Density: 0.08938846908002532
  • Unit Cell Volume: 402.7365091997591
  • Molar Volume: 6.737044298866623
  • Full Formula: Fe2 H14 C6 N2 O12
  • Reduced Formula: FeH7C3NO6
  • Formula Anonymous: ABC3D6E7
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -235.37069386
  • Final energy per atom: -6.538074829444444
  • 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.