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  1. Third-Parties
  2. MatprojStructure
  3. mp-849059

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-849059
  • 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: 6
  • Number of elements: 2
  • Element list: ['Ni', 'S']
  • Chemical System: Ni-S
  • Density: 4.493079378846835
  • Atomic Density: 0.0660899058517017
  • Unit Cell Volume: 90.78542211065218
  • Molar Volume: 9.112043181772728
  • Full Formula: Ni2 S4
  • Reduced Formula: NiS2
  • Formula Anonymous: AB2
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -31.53147416
  • Final energy per atom: -5.255245693333333
  • 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.