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  1. Third-Parties
  2. MatprojStructure
  3. mp-667

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-667
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 2
  • Element list: ['Tl', 'S']
  • Chemical System: S-Tl
  • Density: 7.453781172973085
  • Atomic Density: 0.0305475284213251
  • Unit Cell Volume: 883.8685613973081
  • Molar Volume: 19.714003296567746
  • Full Formula: Tl18 S9
  • Reduced Formula: Tl2S
  • Formula Anonymous: AB2
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -93.53162883
  • Final energy per atom: -3.464134401111111
  • 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.