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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199814

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-1199814
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 186
  • Number of elements: 6
  • Element list: ['Ni', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-Ni-O-S
  • Density: 1.2639458998183046
  • Atomic Density: 0.08763686044363277
  • Unit Cell Volume: 2122.3946072284675
  • Molar Volume: 6.8716984263412595
  • Full Formula: Ni2 H96 C36 S12 N28 O12
  • Reduced Formula: NiH48C18S6(N7O3)2
  • Formula Anonymous: AB6C6D14E18F48
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -1061.77155622
  • Final energy per atom: -5.708449226989248
  • 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.