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  1. Third-Parties
  2. MatprojStructure
  3. mp-605860

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-605860
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['Ba', 'Li', 'N']
  • Chemical System: Ba-Li-N
  • Density: 3.7051028981511163
  • Atomic Density: 0.030192859094735576
  • Unit Cell Volume: 1059.8532553539958
  • Molar Volume: 19.945579652143707
  • Full Formula: Ba16 Li8 N8
  • Reduced Formula: Ba2LiN
  • Formula Anonymous: ABC2
  • Spacegroup Number: 137
  • Spacegroup Symbol: P4_2/nmc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -124.33426301
  • Final energy per atom: -3.8854457190625
  • 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.