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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205229

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-1205229
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 51
  • Number of elements: 7
  • Element list: ['Ni', 'H', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-Ni-O-S
  • Density: 1.5857300903095446
  • Atomic Density: 0.08542158907694715
  • Unit Cell Volume: 597.0387644516841
  • Molar Volume: 7.049904860204952
  • Full Formula: Ni1 H24 C4 S4 N8 Cl2 O8
  • Reduced Formula: NiH24C4S4N8(ClO4)2
  • Formula Anonymous: AB2C4D4E8F8G24
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -280.07063448
  • Final energy per atom: -5.491581068235295
  • 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.