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  1. Third-Parties
  2. MatprojStructure
  3. mp-778387

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-778387
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 3
  • Element list: ['Ba', 'Y', 'F']
  • Chemical System: Ba-F-Y
  • Density: 4.166402514223383
  • Atomic Density: 0.05154351646507468
  • Unit Cell Volume: 1047.6584389928034
  • Molar Volume: 11.683604792623216
  • Full Formula: Ba10 Y6 F38
  • Reduced Formula: Ba5Y3F19
  • Formula Anonymous: A3B5C19
  • Spacegroup Number: 108
  • Spacegroup Symbol: I4cm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -358.58390748
  • Final energy per atom: -6.640442731111111
  • 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.