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  1. Third-Parties
  2. MatprojStructure
  3. mp-567701

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-567701
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 61
  • Number of elements: 2
  • Element list: ['Ba', 'Al']
  • Chemical System: Al-Ba
  • Density: 3.8842129737831907
  • Atomic Density: 0.03600357389668029
  • Unit Cell Volume: 1694.276245326426
  • Molar Volume: 16.726508255213165
  • Full Formula: Ba21 Al40
  • Reduced Formula: Ba21Al40
  • Formula Anonymous: A21B40
  • Spacegroup Number: 157
  • Spacegroup Symbol: P31m
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -204.96470868
  • Final energy per atom: -3.3600771914754097
  • 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.