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  1. Third-Parties
  2. MatprojStructure
  3. mp-696909

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-696909
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 6
  • Element list: ['Ni', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-Ni-O-S
  • Density: 1.7269401995680025
  • Atomic Density: 0.09307618855155582
  • Unit Cell Volume: 752.0720507504055
  • Molar Volume: 6.470119644686866
  • Full Formula: Ni2 H32 C4 S6 N12 O14
  • Reduced Formula: NiH16C2S3N6O7
  • Formula Anonymous: AB2C3D6E7F16
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -404.45147294
  • Final energy per atom: -5.777878184857142
  • 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.