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  1. Third-Parties
  2. MatprojStructure
  3. mp-707940

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-707940
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 5
  • Element list: ['Zr', 'Cd', 'H', 'O', 'F']
  • Chemical System: Cd-F-H-O-Zr
  • Density: 3.2867962098473242
  • Atomic Density: 0.0996334176751973
  • Unit Cell Volume: 582.1340003519572
  • Molar Volume: 6.044298088450649
  • Full Formula: Zr2 Cd4 H24 O12 F16
  • Reduced Formula: ZrCd2H12(O3F4)2
  • Formula Anonymous: AB2C6D8E12
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -308.70650526000003
  • Final energy per atom: -5.322525952758621
  • 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.