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  1. Third-Parties
  2. MatprojStructure
  3. mp-697624

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-697624
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 4
  • Element list: ['Zr', 'Al', 'Ni', 'H']
  • Chemical System: Al-H-Ni-Zr
  • Density: 5.448060445088613
  • Atomic Density: 0.09302931962935077
  • Unit Cell Volume: 408.4733732483516
  • Molar Volume: 6.473379343193662
  • Full Formula: Zr12 Al4 Ni2 H20
  • Reduced Formula: Zr6Al2NiH10
  • Formula Anonymous: AB2C6D10
  • Spacegroup Number: 190
  • Spacegroup Symbol: P-62c
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -217.41557929
  • Final energy per atom: -5.7214626128947375
  • 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.