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  1. Third-Parties
  2. MatprojStructure
  3. mp-648167

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-648167
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 35
  • Number of elements: 4
  • Element list: ['Fe', 'C', 'Br', 'N']
  • Chemical System: Br-C-Fe-N
  • Density: 3.0234876950317524
  • Atomic Density: 0.038526127817890284
  • Unit Cell Volume: 908.4743778415004
  • Molar Volume: 15.63131594347126
  • Full Formula: Fe3 C8 Br16 N8
  • Reduced Formula: Fe3C8(Br2N)8
  • Formula Anonymous: A3B8C8D16
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -198.80414036
  • Final energy per atom: -5.680118296
  • 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.