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  1. Third-Parties
  2. MatprojStructure
  3. mp-972309

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-972309
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Ta', 'B', 'N']
  • Chemical System: B-N-Ta
  • Density: 9.544085606136042
  • Atomic Density: 0.08315230940022104
  • Unit Cell Volume: 72.15674517374319
  • Molar Volume: 7.242301270328869
  • Full Formula: Ta2 B1 N3
  • Reduced Formula: Ta2BN3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -56.94937648
  • Final energy per atom: -9.491562746666666
  • 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.