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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197753

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-1197753
  • 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: 34
  • Number of elements: 5
  • Element list: ['Cu', 'Ni', 'H', 'C', 'N']
  • Chemical System: C-Cu-H-N-Ni
  • Density: 1.4341450710041028
  • Atomic Density: 0.08474470969311558
  • Unit Cell Volume: 401.2049852211844
  • Molar Volume: 7.1062143959285065
  • Full Formula: Cu1 Ni1 H16 C8 N8
  • Reduced Formula: CuNiH16(CN)8
  • Formula Anonymous: ABC8D8E16
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -209.02863147
  • Final energy per atom: -6.147900925588235
  • 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.