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  1. Third-Parties
  2. MatprojStructure
  3. mp-1216773

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-1216773
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 87
  • Number of elements: 3
  • Element list: ['Zr', 'Ni', 'B']
  • Chemical System: B-Ni-Zr
  • Density: 8.240619700202934
  • Atomic Density: 0.09584409667853691
  • Unit Cell Volume: 907.7241375835572
  • Molar Volume: 6.283267273307802
  • Full Formula: Zr8 Ni61 B18
  • Reduced Formula: Zr8Ni61B18
  • Formula Anonymous: A8B18C61
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -576.5993077
  • Final energy per atom: -6.627578249425288
  • 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.