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  1. Third-Parties
  2. MatprojStructure
  3. mp-570883

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-570883
  • 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: 118
  • Number of elements: 3
  • Element list: ['Ca', 'Zn', 'Ni']
  • Chemical System: Ca-Ni-Zn
  • Density: 4.337118809438613
  • Atomic Density: 0.046503393931556676
  • Unit Cell Volume: 2537.449205829395
  • Molar Volume: 12.949895160046465
  • Full Formula: Ca42 Zn72 Ni4
  • Reduced Formula: Ca21(Zn18Ni)2
  • Formula Anonymous: A2B21C36
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -231.49711643
  • Final energy per atom: -1.9618399697457627
  • 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.