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  1. Third-Parties
  2. MatprojStructure
  3. mp-728484

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-728484
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 122
  • Number of elements: 4
  • Element list: ['Ni', 'B', 'H', 'O']
  • Chemical System: B-H-Ni-O
  • Density: 0.773376125805427
  • Atomic Density: 0.0681779263262309
  • Unit Cell Volume: 1789.4354752919714
  • Molar Volume: 8.832977305857177
  • Full Formula: Ni2 B24 H72 O24
  • Reduced Formula: NiB12(H3O)12
  • Formula Anonymous: AB12C12D36
  • Spacegroup Number: 210
  • Spacegroup Symbol: F4_132
  • Crystal System: cubic
  • Pointgroup: 432

Thermodynamics:

  • Final energy: -571.79318761
  • Final energy per atom: -4.686829406639345
  • 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.