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  1. Third-Parties
  2. MatprojStructure
  3. mp-3479

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-3479
  • 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: 22
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'Ni']
  • Chemical System: Al-Ca-Ni
  • Density: 2.8803343720481203
  • Atomic Density: 0.055854987821734946
  • Unit Cell Volume: 393.87708883250536
  • Molar Volume: 10.781742141310778
  • Full Formula: Ca2 Al18 Ni2
  • Reduced Formula: CaAl9Ni
  • Formula Anonymous: ABC9
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -88.28618646
  • Final energy per atom: -4.013008475454545
  • 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.