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  1. Third-Parties
  2. MatprojStructure
  3. mp-541629

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-541629
  • 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: 28
  • Number of elements: 3
  • Element list: ['Ba', 'Ga', 'F']
  • Chemical System: Ba-F-Ga
  • Density: 4.821531595879655
  • Atomic Density: 0.06729249009994108
  • Unit Cell Volume: 416.09397955723017
  • Molar Volume: 8.949201836722152
  • Full Formula: Ba4 Ga4 F20
  • Reduced Formula: BaGaF5
  • Formula Anonymous: ABC5
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -156.64773495
  • Final energy per atom: -5.5945619625
  • 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.