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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217898

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-1217898
  • 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: 6
  • Number of elements: 3
  • Element list: ['Ta', 'Ti', 'B']
  • Chemical System: B-Ta-Ti
  • Density: 8.473043974943804
  • Atomic Density: 0.11253269182115642
  • Unit Cell Volume: 53.317839490905925
  • Molar Volume: 5.351458907222038
  • Full Formula: Ta1 Ti1 B4
  • Reduced Formula: TaTiB4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -51.76791908
  • Final energy per atom: -8.627986513333333
  • 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.