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  1. Third-Parties
  2. MatprojStructure
  3. mp-21852

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-21852
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['Nb', 'Pb', 'S']
  • Chemical System: Nb-Pb-S
  • Density: 5.054697814865092
  • Atomic Density: 0.04487644343241705
  • Unit Cell Volume: 445.6681160600342
  • Molar Volume: 13.419380635787714
  • Full Formula: Nb6 Pb2 S12
  • Reduced Formula: Nb3PbS6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -144.76960253
  • Final energy per atom: -7.238480126499999
  • 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.