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  1. Third-Parties
  2. MatprojStructure
  3. mp-696132

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-696132
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Zr', 'Zn', 'Pb']
  • Chemical System: Pb-Zn-Zr
  • Density: 9.423805817683698
  • Atomic Density: 0.04468116602216303
  • Unit Cell Volume: 402.85430310998436
  • Molar Volume: 13.478029550555732
  • Full Formula: Zr10 Zn2 Pb6
  • Reduced Formula: Zr5ZnPb3
  • Formula Anonymous: AB3C5
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -116.21297212
  • Final energy per atom: -6.456276228888889
  • 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.