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  1. Third-Parties
  2. MatprojStructure
  3. mp-648988

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-648988
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Na', 'Li', 'C', 'O']
  • Chemical System: C-Li-Na-O
  • Density: 1.7745793358761301
  • Atomic Density: 0.07129290093911601
  • Unit Cell Volume: 252.47955634982452
  • Molar Volume: 8.44704126311664
  • Full Formula: Na3 Li3 C3 O9
  • Reduced Formula: NaLiCO3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -81.11439726
  • Final energy per atom: -4.506355403333334
  • 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.