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  1. Third-Parties
  2. MatprojStructure
  3. mp-722941

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-722941
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 5
  • Element list: ['Ca', 'Zn', 'H', 'Br', 'O']
  • Chemical System: Br-Ca-H-O-Zn
  • Density: 2.6095770255382345
  • Atomic Density: 0.055947382665134306
  • Unit Cell Volume: 965.1926046873343
  • Molar Volume: 10.763936529515117
  • Full Formula: Ca2 Zn4 H24 Br12 O12
  • Reduced Formula: CaZn2H12(BrO)6
  • Formula Anonymous: AB2C6D6E12
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -244.81606775
  • Final energy per atom: -4.533630884259259
  • 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.