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  1. Third-Parties
  2. MatprojStructure
  3. mp-12570

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-12570
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 2
  • Element list: ['Th', 'B']
  • Chemical System: B-Th
  • Density: 5.472153989982715
  • Atomic Density: 0.11841860567261343
  • Unit Cell Volume: 109.78004618582077
  • Molar Volume: 5.085468390540876
  • Full Formula: Th1 B12
  • Reduced Formula: ThB12
  • Formula Anonymous: AB12
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -90.86162024
  • Final energy per atom: -6.989355403076923
  • 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.