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  1. Third-Parties
  2. MatprojStructure
  3. mp-1348675

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-1348675
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 77
  • Number of elements: 6
  • Element list: ['Ni', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-Ni-O
  • Density: 1.3862371265041817
  • Atomic Density: 0.10892694336671961
  • Unit Cell Volume: 706.8958112665242
  • Molar Volume: 5.528605296235588
  • Full Formula: Ni1 H44 C12 N8 Cl2 O10
  • Reduced Formula: NiH44C12N8(ClO5)2
  • Formula Anonymous: AB2C8D10E12F44
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -297.9645694
  • Final energy per atom: -3.869669732467533
  • 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.