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  1. Third-Parties
  2. MatprojStructure
  3. mp-3361

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-3361
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 3
  • Element list: ['Ba', 'Al', 'F']
  • Chemical System: Al-Ba-F
  • Density: 4.580934381470554
  • Atomic Density: 0.0675836142783163
  • Unit Cell Volume: 1006.1610454860993
  • Molar Volume: 8.910652122273607
  • Full Formula: Ba12 Al8 F48
  • Reduced Formula: Ba3Al2F12
  • Formula Anonymous: A2B3C12
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -421.80382027
  • Final energy per atom: -6.202997356911765
  • 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.