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  1. Third-Parties
  2. MatprojStructure
  3. mp-540652

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-540652
  • 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: 56
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'F']
  • Chemical System: Ba-F-Fe
  • Density: 4.235584187298914
  • Atomic Density: 0.06196158416216453
  • Unit Cell Volume: 903.7858014320292
  • Molar Volume: 9.719152344844803
  • Full Formula: Ba8 Fe8 F40
  • Reduced Formula: BaFeF5
  • Formula Anonymous: ABC5
  • Spacegroup Number: 79
  • Spacegroup Symbol: I4
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -346.26506813000003
  • Final energy per atom: -6.183304788035715
  • 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.