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  1. Third-Parties
  2. MatprojStructure
  3. mp-600221

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-600221
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 6
  • Element list: ['Fe', 'H', 'C', 'Br', 'N', 'O']
  • Chemical System: Br-C-Fe-H-N-O
  • Density: 2.271149933380595
  • Atomic Density: 0.08380076672209737
  • Unit Cell Volume: 1145.5742441875036
  • Molar Volume: 7.1862597390914145
  • Full Formula: Fe4 H56 C12 Br12 N4 O8
  • Reduced Formula: FeH14C3Br3NO2
  • Formula Anonymous: ABC2D3E3F14
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -488.8972571500001
  • Final energy per atom: -5.092679761979167
  • 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.