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  1. Third-Parties
  2. MatprojStructure
  3. mp-728693

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-728693
  • 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: 112
  • Number of elements: 6
  • Element list: ['Co', 'Ni', 'H', 'C', 'N', 'O']
  • Chemical System: C-Co-H-N-Ni-O
  • Density: 1.6238304014338907
  • Atomic Density: 0.08302615341242744
  • Unit Cell Volume: 1348.972527290849
  • Molar Volume: 7.253305750641459
  • Full Formula: Co4 Ni4 H48 C16 N16 O24
  • Reduced Formula: CoNiH12C4(N2O3)2
  • Formula Anonymous: ABC4D4E6F12
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -685.27432677
  • Final energy per atom: -6.118520774732143
  • 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.