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  1. Third-Parties
  2. MatprojStructure
  3. mp-667418

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-667418
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 3
  • Element list: ['As', 'Pb', 'S']
  • Chemical System: As-Pb-S
  • Density: 4.562463196530298
  • Atomic Density: 0.03755638957607889
  • Unit Cell Volume: 1917.1171886516902
  • Molar Volume: 16.034929949272158
  • Full Formula: As20 Pb12 S40
  • Reduced Formula: As5Pb3S10
  • Formula Anonymous: A3B5C10
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -332.6985535
  • Final energy per atom: -4.620813243055555
  • 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.