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  1. Third-Parties
  2. MatprojStructure
  3. mp-8946

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-8946
  • 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: 24
  • Number of elements: 3
  • Element list: ['Tl', 'B', 'S']
  • Chemical System: B-S-Tl
  • Density: 5.171493693401975
  • Atomic Density: 0.04459828661076962
  • Unit Cell Volume: 538.1372654393513
  • Molar Volume: 13.503076502821902
  • Full Formula: Tl6 B6 S12
  • Reduced Formula: TlBS2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -121.06544799
  • Final energy per atom: -5.0443936662499995
  • 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.