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  1. Third-Parties
  2. MatprojStructure
  3. mp-1180252

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-1180252
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Ni', 'C', 'Br', 'N']
  • Chemical System: Br-C-N-Ni
  • Density: 2.323380033952729
  • Atomic Density: 0.03493515956488576
  • Unit Cell Volume: 515.2402400386421
  • Molar Volume: 17.238051392938285
  • Full Formula: Ni2 C8 Br6 N2
  • Reduced Formula: NiC4Br3N
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -96.80383493
  • Final energy per atom: -5.377990829444444
  • 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.