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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196821

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-1196821
  • 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: 79
  • Number of elements: 5
  • Element list: ['Fe', 'H', 'N', 'Cl', 'O']
  • Chemical System: Cl-Fe-H-N-O
  • Density: 1.1156870925506785
  • Atomic Density: 0.0921424272931087
  • Unit Cell Volume: 857.3683407394715
  • Molar Volume: 6.53568712797562
  • Full Formula: Fe2 H54 N18 Cl4 O1
  • Reduced Formula: Fe2H54N18Cl4O
  • Formula Anonymous: AB2C4D18E54
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -405.88117263
  • Final energy per atom: -5.137736362405063
  • 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.