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  1. Third-Parties
  2. MatprojStructure
  3. mp-1211116

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-1211116
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 109
  • Number of elements: 4
  • Element list: ['Ni', 'H', 'C', 'N']
  • Chemical System: C-H-N-Ni
  • Density: 1.5418416685579435
  • Atomic Density: 0.10288540782933718
  • Unit Cell Volume: 1059.431092315885
  • Molar Volume: 5.853250608666802
  • Full Formula: Ni1 H36 C60 N12
  • Reduced Formula: NiH36(C5N)12
  • Formula Anonymous: AB12C36D60
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -778.99934741
  • Final energy per atom: -7.146783003761469
  • 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.