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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214668

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-1214668
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 4
  • Element list: ['Ba', 'Na', 'C', 'O']
  • Chemical System: Ba-C-Na-O
  • Density: 3.5628661506850796
  • Atomic Density: 0.07142917120226983
  • Unit Cell Volume: 727.9938871577945
  • Molar Volume: 8.430926270930376
  • Full Formula: Ba6 Na6 C10 O30
  • Reduced Formula: Ba3Na3(CO3)5
  • Formula Anonymous: A3B3C5D15
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -383.68923947
  • Final energy per atom: -7.378639220576924
  • 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.