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  1. Third-Parties
  2. MatprojStructure
  3. mp-738726

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-738726
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 124
  • Number of elements: 6
  • Element list: ['Zr', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-H-N-O-Zr
  • Density: 1.682873311576696
  • Atomic Density: 0.09835939454726583
  • Unit Cell Volume: 1260.682831271524
  • Molar Volume: 6.122588277122942
  • Full Formula: Zr4 H64 C20 N8 O12 F16
  • Reduced Formula: ZrH16C5N2O3F4
  • Formula Anonymous: AB2C3D4E5F16
  • Spacegroup Number: 41
  • Spacegroup Symbol: Aea2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -726.23368283
  • Final energy per atom: -5.856723248629033
  • 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.