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  1. Third-Parties
  2. MatprojStructure
  3. mp-557810

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-557810
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 3
  • Element list: ['Ba', 'H', 'F']
  • Chemical System: Ba-F-H
  • Density: 2.8444367296968482
  • Atomic Density: 0.08699294172728225
  • Unit Cell Volume: 689.7111283820757
  • Molar Volume: 6.92256249809215
  • Full Formula: Ba4 H24 F32
  • Reduced Formula: BaH6F8
  • Formula Anonymous: AB6C8
  • Spacegroup Number: 190
  • Spacegroup Symbol: P-62c
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -290.1007364
  • Final energy per atom: -4.835012273333334
  • 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.