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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197556

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-1197556
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 132
  • Number of elements: 5
  • Element list: ['Ni', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-Ni-O
  • Density: 1.5968536245616418
  • Atomic Density: 0.10760003525496789
  • Unit Cell Volume: 1226.7653973087854
  • Molar Volume: 5.59678325915972
  • Full Formula: Ni4 H64 C16 N40 O8
  • Reduced Formula: NiH16C4(N5O)2
  • Formula Anonymous: AB2C4D10E16
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -821.56509085
  • Final energy per atom: -6.223977960984849
  • 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.