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  1. Third-Parties
  2. MatprojStructure
  3. mp-1707

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-1707
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 2
  • Element list: ['Ba', 'N']
  • Chemical System: Ba-N
  • Density: 3.0916234166464283
  • Atomic Density: 0.05887382583722285
  • Unit Cell Volume: 237.79667451386402
  • Molar Volume: 10.228893187017098
  • Full Formula: Ba2 N12
  • Reduced Formula: BaN6
  • Formula Anonymous: AB6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -110.78955134
  • Final energy per atom: -7.9135393814285715
  • 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.