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  1. Third-Parties
  2. MatprojStructure
  3. mp-570449

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-570449
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Ba', 'Na', 'Ca', 'N']
  • Chemical System: Ba-Ca-N-Na
  • Density: 3.085026731167858
  • Atomic Density: 0.023563654345059262
  • Unit Cell Volume: 2376.5413963365945
  • Molar Volume: 25.556905019117714
  • Full Formula: Ba28 Na14 Ca2 N12
  • Reduced Formula: Ba14Na7CaN6
  • Formula Anonymous: AB6C7D14
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -198.57933095
  • Final energy per atom: -3.5460594812500004
  • 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.