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  1. Third-Parties
  2. MatprojStructure
  3. mp-560626

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-560626
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 3
  • Element list: ['Ba', 'Ni', 'F']
  • Chemical System: Ba-F-Ni
  • Density: 4.934808124892816
  • Atomic Density: 0.07809297342247708
  • Unit Cell Volume: 345.7417334326872
  • Molar Volume: 7.711501427177929
  • Full Formula: Ba2 Ni7 F18
  • Reduced Formula: Ba2Ni7F18
  • Formula Anonymous: A2B7C18
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -152.6367237
  • Final energy per atom: -5.653211988888889
  • 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.