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  1. Third-Parties
  2. MatprojStructure
  3. mp-686004

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-686004
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Li', 'Sc', 'Cl']
  • Chemical System: Cl-Li-Sc
  • Density: 2.1817154064214686
  • Atomic Density: 0.047176814945334516
  • Unit Cell Volume: 847.8741103304546
  • Molar Volume: 12.765043097924421
  • Full Formula: Li12 Sc4 Cl24
  • Reduced Formula: Li3ScCl6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -184.65713226
  • Final energy per atom: -4.6164283065
  • 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.