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  1. Third-Parties
  2. MatprojStructure
  3. mp-676956

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-676956
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 5
  • Element list: ['Zn', 'B', 'H', 'O', 'F']
  • Chemical System: B-F-H-O-Zn
  • Density: 3.7563145045214936
  • Atomic Density: 0.08463825726879186
  • Unit Cell Volume: 732.5292604159145
  • Molar Volume: 7.115152124263441
  • Full Formula: Zn16 B8 H6 O30 F2
  • Reduced Formula: Zn8B4H3O15F
  • Formula Anonymous: AB3C4D8E15
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -376.45760607
  • Final energy per atom: -6.071896872096774
  • 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.