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  1. Third-Parties
  2. MatprojStructure
  3. mp-1411545

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-1411545
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 2
  • Element list: ['Ni', 'S']
  • Chemical System: Ni-S
  • Density: 2.9713796264774164
  • Atomic Density: 0.043706817352948305
  • Unit Cell Volume: 68.63917763157905
  • Molar Volume: 13.778492978267082
  • Full Formula: Ni1 S2
  • Reduced Formula: NiS2
  • Formula Anonymous: AB2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -15.724573889999998
  • Final energy per atom: -5.24152463
  • 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.