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  1. Third-Parties
  2. MatprojStructure
  3. mp-505213

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-505213
  • 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: 23
  • Number of elements: 3
  • Element list: ['Ba', 'Na', 'N']
  • Chemical System: Ba-N-Na
  • Density: 2.095936697571555
  • Atomic Density: 0.024075749548698643
  • Unit Cell Volume: 955.3181284544145
  • Molar Volume: 25.013305391879328
  • Full Formula: Ba6 Na16 N1
  • Reduced Formula: Ba6Na16N
  • Formula Anonymous: AB6C16
  • Spacegroup Number: 229
  • Spacegroup Symbol: Im-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -42.60275015
  • Final energy per atom: -1.8522934847826087
  • 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.