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  1. Third-Parties
  2. MatprojStructure
  3. mp-542953

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-542953
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Ca', 'Zn', 'Ni']
  • Chemical System: Ca-Ni-Zn
  • Density: 6.111792573124756
  • Atomic Density: 0.06243753773878715
  • Unit Cell Volume: 288.28811403973936
  • Molar Volume: 9.645064456568015
  • Full Formula: Ca3 Zn9 Ni6
  • Reduced Formula: CaZn3Ni2
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -57.72321237999999
  • Final energy per atom: -3.206845132222222
  • 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.