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  1. Third-Parties
  2. MatprojStructure
  3. mp-558963

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-558963
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Hf', 'Ni', 'B', 'O']
  • Chemical System: B-Hf-Ni-O
  • Density: 6.038047544541274
  • Atomic Density: 0.10014420735626857
  • Unit Cell Volume: 718.9632021736016
  • Molar Volume: 6.013468895485788
  • Full Formula: Hf4 Ni20 B8 O40
  • Reduced Formula: HfNi5(BO5)2
  • Formula Anonymous: AB2C5D10
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -561.70652641
  • Final energy per atom: -7.8014795334722224
  • 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.