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  1. Third-Parties
  2. MatprojStructure
  3. mp-705569

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-705569
  • 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: 180
  • Number of elements: 4
  • Element list: ['Ni', 'B', 'H', 'C']
  • Chemical System: B-C-H-Ni
  • Density: 1.3109033680508078
  • Atomic Density: 0.10981151656639815
  • Unit Cell Volume: 1639.1723348175599
  • Molar Volume: 5.484070294538442
  • Full Formula: Ni4 B72 H88 C16
  • Reduced Formula: NiB18(H11C2)2
  • Formula Anonymous: AB4C18D22
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -957.07170137
  • Final energy per atom: -5.317065007611111
  • 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.