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  1. Third-Parties
  2. MatprojStructure
  3. mp-637982

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-637982
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 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: 4.769962966902966
  • Atomic Density: 0.0392644454830261
  • Unit Cell Volume: 1833.7200262034867
  • Molar Volume: 15.337389044761506
  • Full Formula: As20 Pb12 S40
  • Reduced Formula: As5Pb3S10
  • Formula Anonymous: A3B5C10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -340.03561391
  • Final energy per atom: -4.722716859861111
  • 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.