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  1. Third-Parties
  2. MatprojStructure
  3. mp-685767

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-685767
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 77
  • Number of elements: 3
  • Element list: ['Ta', 'Ti', 'Se']
  • Chemical System: Se-Ta-Ti
  • Density: 8.296823614912306
  • Atomic Density: 0.04595319920593445
  • Unit Cell Volume: 1675.6178314143606
  • Molar Volume: 13.104943429536663
  • Full Formula: Ta24 Ti5 Se48
  • Reduced Formula: Ta24Ti5Se48
  • Formula Anonymous: A5B24C48
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -567.3688738999999
  • Final energy per atom: -7.368426933766233
  • 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.