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  1. Third-Parties
  2. MatprojStructure
  3. mp-1208745

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-1208745
  • 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: 16
  • Number of elements: 3
  • Element list: ['Ta', 'N', 'F']
  • Chemical System: F-N-Ta
  • Density: 2.9450418169683896
  • Atomic Density: 0.06292672036680531
  • Unit Cell Volume: 254.26400592204092
  • Molar Volume: 9.570085211650024
  • Full Formula: Ta1 N3 F12
  • Reduced Formula: Ta(NF4)3
  • Formula Anonymous: AB3C12
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -70.10199949999999
  • Final energy per atom: -4.381374968749999
  • 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.