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  1. Third-Parties
  2. MatprojStructure
  3. mp-1245350

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-1245350
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 3
  • Element list: ['Ta', 'Co', 'N']
  • Chemical System: Co-N-Ta
  • Density: 10.250525064524023
  • Atomic Density: 0.09217077705511374
  • Unit Cell Volume: 694.3632466256745
  • Molar Volume: 6.53367689023501
  • Full Formula: Ta16 Co16 N32
  • Reduced Formula: TaCoN2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -607.2052516
  • Final energy per atom: -9.48758205625
  • 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.