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  1. Third-Parties
  2. MatprojStructure
  3. mp-728396

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-728396
  • 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: 98
  • Number of elements: 6
  • Element list: ['Ni', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-Ni-O-S
  • Density: 1.726883640521108
  • Atomic Density: 0.10636865231687083
  • Unit Cell Volume: 921.324073074267
  • Molar Volume: 5.661574748601798
  • Full Formula: Ni2 H48 C4 S4 N12 O28
  • Reduced Formula: NiH24C2S2(N3O7)2
  • Formula Anonymous: AB2C2D6E14F24
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -572.8846714599999
  • Final energy per atom: -5.845761953673469
  • 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.