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  1. Third-Parties
  2. MatprojStructure
  3. mp-725945

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-725945
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['Ta', 'Br', 'N']
  • Chemical System: Br-N-Ta
  • Density: 3.600073819477705
  • Atomic Density: 0.0285039517334407
  • Unit Cell Volume: 1122.651353722921
  • Molar Volume: 21.127388989137437
  • Full Formula: Ta4 Br20 N8
  • Reduced Formula: TaBr5N2
  • Formula Anonymous: AB2C5
  • Spacegroup Number: 128
  • Spacegroup Symbol: P4/mnc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -133.54728267000002
  • Final energy per atom: -4.1733525834375005
  • 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.