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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196506

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-1196506
  • 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: 170
  • Number of elements: 6
  • Element list: ['Zr', 'Si', 'H', 'C', 'Br', 'O']
  • Chemical System: Br-C-H-O-Si-Zr
  • Density: 2.419583793682226
  • Atomic Density: 0.04955902486890934
  • Unit Cell Volume: 3430.2531264421395
  • Molar Volume: 12.151451276390969
  • Full Formula: Zr10 Si12 H72 C24 Br40 O12
  • Reduced Formula: Zr5Si6H36C12(Br10O3)2
  • Formula Anonymous: A5B6C6D12E20F36
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -915.36030337
  • Final energy per atom: -5.384472372764706
  • 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.