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  1. Third-Parties
  2. MatprojStructure
  3. mp-776423

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-776423
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 5
  • Element list: ['Li', 'Ni', 'C', 'S', 'O']
  • Chemical System: C-Li-Ni-O-S
  • Density: 2.8758641613838254
  • Atomic Density: 0.10143717621838577
  • Unit Cell Volume: 571.7824782023786
  • Molar Volume: 5.93681822040751
  • Full Formula: Li12 Ni4 C8 S2 O32
  • Reduced Formula: Li6Ni2C4SO16
  • Formula Anonymous: AB2C4D6E16
  • Spacegroup Number: 203
  • Spacegroup Symbol: Fd-31
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -403.7053621
  • Final energy per atom: -6.960437277586207
  • 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.