Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559533

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-559533
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['Na', 'Li', 'C', 'O']
  • Chemical System: C-Li-Na-O
  • Density: 2.192239182487162
  • Atomic Density: 0.08807219137077534
  • Unit Cell Volume: 613.1333756947782
  • Molar Volume: 6.837732394607254
  • Full Formula: Na9 Li9 C9 O27
  • Reduced Formula: NaLiCO3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -362.8951882
  • Final energy per atom: -6.720281262962963
  • 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.