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  1. Third-Parties
  2. MatprojStructure
  3. mp-567861

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-567861
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 5
  • Element list: ['K', 'Ni', 'Au', 'C', 'N']
  • Chemical System: Au-C-K-N-Ni
  • Density: 4.343826256630375
  • Atomic Density: 0.05264056238132875
  • Unit Cell Volume: 322.9448780742849
  • Molar Volume: 11.440114785202242
  • Full Formula: K1 Ni1 Au3 C6 N6
  • Reduced Formula: KNiAu3(CN)6
  • Formula Anonymous: ABC3D6E6
  • Spacegroup Number: 149
  • Spacegroup Symbol: P312
  • Crystal System: trigonal
  • Pointgroup: 312

Thermodynamics:

  • Final energy: -120.64446349
  • Final energy per atom: -7.096733146470589
  • 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.