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  1. Third-Parties
  2. MatprojStructure
  3. mp-676598

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-676598
  • 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: 40
  • Number of elements: 3
  • Element list: ['Tl', 'Pb', 'Cl']
  • Chemical System: Cl-Pb-Tl
  • Density: 5.966137203314032
  • Atomic Density: 0.03468428630394361
  • Unit Cell Volume: 1153.259999340162
  • Molar Volume: 17.362735122259906
  • Full Formula: Tl8 Pb8 Cl24
  • Reduced Formula: TlPbCl3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 42
  • Spacegroup Symbol: Fmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -150.64428741
  • Final energy per atom: -3.76610718525
  • 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.