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  1. Third-Parties
  2. MatprojStructure
  3. mp-1215373

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-1215373
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 6
  • Element list: ['Zr', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-O-S-Zr
  • Density: 2.0172522283813485
  • Atomic Density: 0.08302776644609049
  • Unit Cell Volume: 867.1797771020282
  • Molar Volume: 7.25316483601922
  • Full Formula: Zr4 H32 C8 S4 O8 F16
  • Reduced Formula: ZrH8C2S(OF2)2
  • Formula Anonymous: ABC2D2E4F8
  • Spacegroup Number: 41
  • Spacegroup Symbol: Aea2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -413.88788072
  • Final energy per atom: -5.748442787777778
  • 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.