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  1. Third-Parties
  2. MatprojStructure
  3. mp-555438

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-555438
  • 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: 104
  • Number of elements: 3
  • Element list: ['Ba', 'Al', 'F']
  • Chemical System: Al-Ba-F
  • Density: 4.733524180109437
  • Atomic Density: 0.06075554541838889
  • Unit Cell Volume: 1711.777900828824
  • Molar Volume: 9.912084104469711
  • Full Formula: Ba24 Al8 F72
  • Reduced Formula: Ba3AlF9
  • Formula Anonymous: AB3C9
  • Spacegroup Number: 30
  • Spacegroup Symbol: Pnc2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -638.61650849
  • Final energy per atom: -6.140543350865385
  • 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.