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  1. Third-Parties
  2. MatprojStructure
  3. mp-781901

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-781901
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 4
  • Element list: ['Ni', 'H', 'I', 'N']
  • Chemical System: H-I-N-Ni
  • Density: 2.8705766180576067
  • Atomic Density: 0.05810425779556781
  • Unit Cell Volume: 1067.047448022464
  • Molar Volume: 10.364370854177519
  • Full Formula: Ni2 H36 I12 N12
  • Reduced Formula: NiH18(IN)6
  • Formula Anonymous: AB6C6D18
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -282.55899373
  • Final energy per atom: -4.557403124677419
  • 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.