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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246762

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-1246762
  • 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: 64
  • Number of elements: 3
  • Element list: ['Ta', 'Au', 'N']
  • Chemical System: Au-N-Ta
  • Density: 9.977600284216056
  • Atomic Density: 0.05920905749861938
  • Unit Cell Volume: 1080.9157028296277
  • Molar Volume: 10.17097892520992
  • Full Formula: Ta16 Au16 N32
  • Reduced Formula: TaAuN2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -540.64350791
  • Final energy per atom: -8.44755481109375
  • 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.