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  1. Third-Parties
  2. MatprojStructure
  3. mp-680077

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-680077
  • 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: 168
  • Number of elements: 2
  • Element list: ['Ta', 'Br']
  • Chemical System: Br-Ta
  • Density: 5.923026165844063
  • Atomic Density: 0.03279221343637781
  • Unit Cell Volume: 5123.167435035977
  • Molar Volume: 18.364544899306434
  • Full Formula: Ta48 Br120
  • Reduced Formula: Ta2Br5
  • Formula Anonymous: A2B5
  • Spacegroup Number: 230
  • Spacegroup Symbol: Ia-3d
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -982.27182573
  • Final energy per atom: -5.846856105535714
  • 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.