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  1. Third-Parties
  2. MatprojStructure
  3. mp-696994

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-696994
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 74
  • Number of elements: 6
  • Element list: ['Zr', 'H', 'S', 'N', 'O', 'F']
  • Chemical System: F-H-N-O-S-Zr
  • Density: 2.5848649070657665
  • Atomic Density: 0.10672953026805974
  • Unit Cell Volume: 693.3413818475832
  • Molar Volume: 5.642431616512236
  • Full Formula: Zr4 H32 S2 N6 O12 F18
  • Reduced Formula: Zr2H16SN3(O2F3)3
  • Formula Anonymous: AB2C3D6E9F16
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -436.0478844100001
  • Final energy per atom: -5.892538978513515
  • 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.