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  1. Third-Parties
  2. MatprojStructure
  3. mp-542891

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-542891
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 4
  • Element list: ['Zn', 'Au', 'C', 'N']
  • Chemical System: Au-C-N-Zn
  • Density: 4.152722647451604
  • Atomic Density: 0.048825941148069076
  • Unit Cell Volume: 1351.7404569806251
  • Molar Volume: 12.333895913521287
  • Full Formula: Zn6 Au12 C24 N24
  • Reduced Formula: ZnAu2(CN)4
  • Formula Anonymous: AB2C4D4
  • Spacegroup Number: 181
  • Spacegroup Symbol: P6_422
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -461.33831315
  • Final energy per atom: -6.989974441666666
  • 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.