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  1. Third-Parties
  2. MatprojStructure
  3. mp-865922

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-865922
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Fe', 'H', 'Br', 'N']
  • Chemical System: Br-Fe-H-N
  • Density: 3.4871129254149817
  • Atomic Density: 0.06026839929732836
  • Unit Cell Volume: 298.6639799606877
  • Molar Volume: 9.992202929250448
  • Full Formula: Fe2 H8 Br6 N2
  • Reduced Formula: FeH4Br3N
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -83.64571316
  • Final energy per atom: -4.646984064444444
  • 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.