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  1. Third-Parties
  2. MatprojStructure
  3. mp-976920

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-976920
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 2
  • Element list: ['Ni', 'S']
  • Chemical System: Ni-S
  • Density: 5.4175133375021955
  • Atomic Density: 0.07067448012567554
  • Unit Cell Volume: 481.07888363013285
  • Molar Volume: 8.520955158483295
  • Full Formula: Ni18 S16
  • Reduced Formula: Ni9S8
  • Formula Anonymous: A8B9
  • Spacegroup Number: 21
  • Spacegroup Symbol: C222
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -191.01415896
  • Final energy per atom: -5.618063498823529
  • 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.