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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197073

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-1197073
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 3
  • Element list: ['Ba', 'Al', 'F']
  • Chemical System: Al-Ba-F
  • Density: 4.501925508478078
  • Atomic Density: 0.06486231493955687
  • Unit Cell Volume: 832.5327279842061
  • Molar Volume: 9.284498657829038
  • Full Formula: Ba10 Al6 F38
  • Reduced Formula: Ba5Al3F19
  • Formula Anonymous: A3B5C19
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -334.24185076
  • Final energy per atom: -6.1896639029629625
  • 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.