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  1. Third-Parties
  2. MatprojStructure
  3. mp-1045498

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-1045498
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'S']
  • Chemical System: Ca-Ni-S
  • Density: 3.600543505621919
  • Atomic Density: 0.05312134567106726
  • Unit Cell Volume: 263.5475405063986
  • Molar Volume: 11.33657418486667
  • Full Formula: Ca2 Ni4 S8
  • Reduced Formula: Ca(NiS2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -72.9195322
  • Final energy per atom: -5.208538014285715
  • 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.