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  1. Third-Parties
  2. MatprojStructure
  3. mp-16848

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-16848
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['Tl', 'P', 'S']
  • Chemical System: P-S-Tl
  • Density: 5.470036248785521
  • Atomic Density: 0.03411913522725198
  • Unit Cell Volume: 937.8901249068188
  • Molar Volume: 17.65033234250889
  • Full Formula: Tl12 P4 S16
  • Reduced Formula: Tl3PS4
  • Formula Anonymous: AB3C4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -137.8392366
  • Final energy per atom: -4.30747614375
  • 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.