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  1. Third-Parties
  2. MatprojStructure
  3. mp-695946

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-695946
  • 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: 35
  • Number of elements: 6
  • Element list: ['Ni', 'H', 'C', 'S', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Ni-S
  • Density: 1.6958945641334642
  • Atomic Density: 0.08234650611853206
  • Unit Cell Volume: 425.03321209062517
  • Molar Volume: 7.313170945384797
  • Full Formula: Ni1 H16 C4 S4 N8 Cl2
  • Reduced Formula: NiH16C4S4(N4Cl)2
  • Formula Anonymous: AB2C4D4E8F16
  • Spacegroup Number: 79
  • Spacegroup Symbol: I4
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -199.74791063
  • Final energy per atom: -5.707083160857143
  • 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.