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  1. Third-Parties
  2. MatprojStructure
  3. mp-604327

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-604327
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 164
  • Number of elements: 6
  • Element list: ['Ni', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-Ni-O-S
  • Density: 1.4089928849065818
  • Atomic Density: 0.07052036553304886
  • Unit Cell Volume: 2325.5693410032395
  • Molar Volume: 8.539576779671918
  • Full Formula: Ni4 H72 C16 S24 N32 O16
  • Reduced Formula: NiH18C4S6(N2O)4
  • Formula Anonymous: AB4C4D6E8F18
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -933.69488404
  • Final energy per atom: -5.693261488048781
  • 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.