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  1. Third-Parties
  2. MatprojStructure
  3. mp-571621

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-571621
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Ba', 'Na', 'C', 'N']
  • Chemical System: Ba-C-N-Na
  • Density: 3.7492252008830227
  • Atomic Density: 0.06210304075512757
  • Unit Cell Volume: 1094.9544365810389
  • Molar Volume: 9.697014327761043
  • Full Formula: Ba12 Na8 C16 N32
  • Reduced Formula: Ba3Na2(CN2)4
  • Formula Anonymous: A2B3C4D8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -506.74624847
  • Final energy per atom: -7.452150712794118
  • 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.