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  1. Third-Parties
  2. MatprojStructure
  3. mp-559356

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-559356
  • 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: 56
  • Number of elements: 3
  • Element list: ['Tl', 'As', 'S']
  • Chemical System: As-S-Tl
  • Density: 6.299838303186614
  • Atomic Density: 0.03386216181374324
  • Unit Cell Volume: 1653.7632862315345
  • Molar Volume: 17.78427730965441
  • Full Formula: Tl24 As8 S24
  • Reduced Formula: Tl3AsS3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -223.16174203
  • Final energy per atom: -3.9850311076785716
  • 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.