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  1. Third-Parties
  2. MatprojStructure
  3. mp-767798

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-767798
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 77
  • Number of elements: 3
  • Element list: ['Ni', 'As', 'O']
  • Chemical System: As-Ni-O
  • Density: 5.024934321111064
  • Atomic Density: 0.08743884887718194
  • Unit Cell Volume: 880.6154356875795
  • Molar Volume: 6.887259881999131
  • Full Formula: Ni17 As12 O48
  • Reduced Formula: Ni17(AsO4)12
  • Formula Anonymous: A12B17C48
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -506.68081725
  • Final energy per atom: -6.580270353896104
  • 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.