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  1. Third-Parties
  2. MatprojStructure
  3. mp-647590

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-647590
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 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: 4.598264742558736
  • Atomic Density: 0.03785109371990463
  • Unit Cell Volume: 1902.1907407166307
  • Molar Volume: 15.910083879116963
  • 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: -333.1711946
  • Final energy per atom: -4.627377702777777
  • 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.