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  1. Third-Parties
  2. MatprojStructure
  3. mp-23691

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-23691
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 3
  • Element list: ['Tl', 'B', 'H']
  • Chemical System: B-H-Tl
  • Density: 2.8632367398873457
  • Atomic Density: 0.08142356790305408
  • Unit Cell Volume: 319.3178666765937
  • Molar Volume: 7.396065924266773
  • Full Formula: Tl2 B12 H12
  • Reduced Formula: Tl(BH)6
  • Formula Anonymous: AB6C6
  • Spacegroup Number: 202
  • Spacegroup Symbol: Fm-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -133.53309984
  • Final energy per atom: -5.135888455384616
  • 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.