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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202956

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-1202956
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Ni', 'H', 'C', 'S', 'N']
  • Chemical System: C-H-N-Ni-S
  • Density: 2.006737839904793
  • Atomic Density: 0.06464619230392296
  • Unit Cell Volume: 804.3783886842235
  • Molar Volume: 9.31553823261228
  • Full Formula: Ni4 H16 C8 S16 N8
  • Reduced Formula: NiH4C2(S2N)2
  • Formula Anonymous: AB2C2D4E4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -301.47278493
  • Final energy per atom: -5.797553556346154
  • 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.