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  1. Third-Parties
  2. MatprojStructure
  3. mp-555321

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-555321
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Ba', 'Ni', 'F']
  • Chemical System: Ba-F-Ni
  • Density: 4.9231177257294405
  • Atomic Density: 0.06539598668640217
  • Unit Cell Volume: 183.49749897565454
  • Molar Volume: 9.208731399494562
  • Full Formula: Ba2 Ni2 F8
  • Reduced Formula: BaNiF4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -71.31150267
  • Final energy per atom: -5.942625222499999
  • 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.