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  1. Third-Parties
  2. MatprojStructure
  3. mp-1180195

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-1180195
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 110
  • Number of elements: 5
  • Element list: ['Ni', 'B', 'H', 'C', 'N']
  • Chemical System: B-C-H-N-Ni
  • Density: 1.0368125638435512
  • Atomic Density: 0.08114563191732042
  • Unit Cell Volume: 1355.587446926033
  • Molar Volume: 7.4213985617069085
  • Full Formula: Ni2 B40 H48 C16 N4
  • Reduced Formula: NiB20H24(C4N)2
  • Formula Anonymous: AB2C8D20E24
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -571.62038732
  • Final energy per atom: -5.196548975636364
  • 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.