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  1. Third-Parties
  2. MatprojStructure
  3. mp-567736

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-567736
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ta', 'Pb', 'Se']
  • Chemical System: Pb-Se-Ta
  • Density: 9.106194623148287
  • Atomic Density: 0.040169940650972014
  • Unit Cell Volume: 99.57694572553993
  • Molar Volume: 14.991659590252047
  • Full Formula: Ta1 Pb1 Se2
  • Reduced Formula: TaPbSe2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -26.09136257
  • Final energy per atom: -6.5228406425
  • 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.