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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201732

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-1201732
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['Pr', 'Fe', 'H', 'C', 'N', 'O']
  • Chemical System: C-Fe-H-N-O-Pr
  • Density: 1.808787538256424
  • Atomic Density: 0.06665097476675047
  • Unit Cell Volume: 780.1836384535629
  • Molar Volume: 9.035337864262125
  • Full Formula: Pr2 Fe2 H16 C12 N12 O8
  • Reduced Formula: PrFeH8C6(N3O2)2
  • Formula Anonymous: ABC4D6E6F8
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -360.138058
  • Final energy per atom: -6.925731884615384
  • 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.