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  1. Third-Parties
  2. MatprojStructure
  3. mp-866783

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-866783
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['Fe', 'H', 'C', 'N', 'O']
  • Chemical System: C-Fe-H-N-O
  • Density: 1.659446248442026
  • Atomic Density: 0.08424968370296833
  • Unit Cell Volume: 356.0844228895666
  • Molar Volume: 7.14796839028112
  • Full Formula: Fe2 H12 C4 N4 O8
  • Reduced Formula: FeH6C2(NO2)2
  • Formula Anonymous: AB2C2D4E6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -197.88693852
  • Final energy per atom: -6.596231284
  • 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.