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  1. Third-Parties
  2. MatprojStructure
  3. mp-697946

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-697946
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 6
  • Element list: ['Cs', 'Zr', 'Zn', 'H', 'O', 'F']
  • Chemical System: Cs-F-H-O-Zn-Zr
  • Density: 2.7814920377429044
  • Atomic Density: 0.06899386741876795
  • Unit Cell Volume: 1014.5829277133457
  • Molar Volume: 8.72851600483239
  • Full Formula: Cs4 Zr4 Zn2 H24 O12 F24
  • Reduced Formula: Cs2Zr2ZnH12(OF2)6
  • Formula Anonymous: AB2C2D6E12F12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -389.63000467
  • Final energy per atom: -5.566142923857143
  • 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.