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  1. Third-Parties
  2. MatprojStructure
  3. mp-698358

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-698358
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['Ni', 'H', 'C', 'S', 'N']
  • Chemical System: C-H-N-Ni-S
  • Density: 1.8775865788536426
  • Atomic Density: 0.09647714627591956
  • Unit Cell Volume: 518.2574519462115
  • Molar Volume: 6.242038651078044
  • Full Formula: Ni2 H20 C8 S4 N16
  • Reduced Formula: NiH10C4(SN4)2
  • Formula Anonymous: AB2C4D8E10
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -319.2992548
  • Final energy per atom: -6.385985096000001
  • 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.