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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217997

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-1217997
  • 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: 12
  • Number of elements: 3
  • Element list: ['Ta', 'Al', 'B']
  • Chemical System: Al-B-Ta
  • Density: 9.915295771537883
  • Atomic Density: 0.10917587904221104
  • Unit Cell Volume: 109.91438864770119
  • Molar Volume: 5.515999333215023
  • Full Formula: Ta3 Al1 B8
  • Reduced Formula: Ta3AlB8
  • Formula Anonymous: AB3C8
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -98.69435608
  • Final energy per atom: -8.224529673333334
  • 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.