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  1. Third-Parties
  2. MatprojStructure
  3. mp-556036

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-556036
  • 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: 46
  • Number of elements: 4
  • Element list: ['Ba', 'Al', 'Cu', 'F']
  • Chemical System: Al-Ba-Cu-F
  • Density: 4.566735662130401
  • Atomic Density: 0.07051590304979471
  • Unit Cell Volume: 652.3351188953385
  • Molar Volume: 8.540117192780574
  • Full Formula: Ba6 Al4 Cu4 F32
  • Reduced Formula: Ba3Al2Cu2F16
  • Formula Anonymous: A2B2C3D16
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -264.44295165
  • Final energy per atom: -5.748759818478261
  • 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.