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  1. Third-Parties
  2. MatprojStructure
  3. mp-14298

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-14298
  • 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: 39
  • Number of elements: 3
  • Element list: ['Zr', 'Ni', 'P']
  • Chemical System: Ni-P-Zr
  • Density: 7.181516162978589
  • Atomic Density: 0.07941518209798828
  • Unit Cell Volume: 491.08997763020847
  • Molar Volume: 7.58311018234453
  • Full Formula: Zr6 Ni20 P13
  • Reduced Formula: Zr6Ni20P13
  • Formula Anonymous: A6B13C20
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -271.56580588
  • Final energy per atom: -6.963225791794873
  • 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.