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  1. Third-Parties
  2. MatprojStructure
  3. mp-1190747

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-1190747
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 4
  • Element list: ['Ta', 'Fe', 'N', 'F']
  • Chemical System: F-Fe-N-Ta
  • Density: 2.3808207306653997
  • Atomic Density: 0.04125872162895409
  • Unit Cell Volume: 508.983293007868
  • Molar Volume: 14.596043023722405
  • Full Formula: Ta2 Fe1 N6 F12
  • Reduced Formula: Ta2Fe(NF2)6
  • Formula Anonymous: AB2C6D12
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -121.62031096
  • Final energy per atom: -5.791443379047619
  • 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.