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  1. Third-Parties
  2. MatprojStructure
  3. mp-41012

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-41012
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 5
  • Element list: ['Ni', 'H', 'C', 'S', 'N']
  • Chemical System: C-H-N-Ni-S
  • Density: 1.8468603013137568
  • Atomic Density: 0.07985420133452763
  • Unit Cell Volume: 187.84233953028405
  • Molar Volume: 7.541420062260553
  • Full Formula: Ni1 H6 C2 S2 N4
  • Reduced Formula: NiH6C2(SN2)2
  • Formula Anonymous: AB2C2D4E6
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -90.32017111
  • Final energy per atom: -6.021344740666667
  • 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.