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  1. Third-Parties
  2. MatprojStructure
  3. mp-818598

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-818598
  • 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: 21
  • Number of elements: 4
  • Element list: ['Ta', 'Ni', 'N', 'F']
  • Chemical System: F-N-Ni-Ta
  • Density: 2.2295451423183885
  • Atomic Density: 0.038486951034446056
  • Unit Cell Volume: 545.6394813193924
  • Molar Volume: 15.647227431994152
  • Full Formula: Ta2 Ni1 N6 F12
  • Reduced Formula: Ta2Ni(NF2)6
  • Formula Anonymous: AB2C6D12
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -115.56618728
  • Final energy per atom: -5.503151775238095
  • 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.