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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246546

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-1246546
  • 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: 12
  • Number of elements: 3
  • Element list: ['Ta', 'Se', 'N']
  • Chemical System: N-Se-Ta
  • Density: 7.792950533608888
  • Atomic Density: 0.05139950388766592
  • Unit Cell Volume: 233.46528842430286
  • Molar Volume: 11.71634024554292
  • Full Formula: Ta4 Se4 N4
  • Reduced Formula: TaSeN
  • Formula Anonymous: ABC
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -106.08364532
  • Final energy per atom: -8.840303776666667
  • 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.