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  1. Third-Parties
  2. MatprojStructure
  3. mp-645700

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-645700
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Ba', 'Na', 'Li', 'N']
  • Chemical System: Ba-Li-N-Na
  • Density: 2.656848801757371
  • Atomic Density: 0.02510654485045258
  • Unit Cell Volume: 1433.8890601806982
  • Molar Volume: 23.986338207311874
  • Full Formula: Ba14 Na11 Li5 N6
  • Reduced Formula: Ba14Na11Li5N6
  • Formula Anonymous: A5B6C11D14
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -110.07820159
  • Final energy per atom: -3.057727821944445
  • 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.