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  1. Third-Parties
  2. MatprojStructure
  3. mp-1236921

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-1236921
  • 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: 30
  • Number of elements: 4
  • Element list: ['Ca', 'Zn', 'Br', 'O']
  • Chemical System: Br-Ca-O-Zn
  • Density: 3.042201271709263
  • Atomic Density: 0.036821978489583074
  • Unit Cell Volume: 814.7308002063764
  • Molar Volume: 16.354745201167454
  • Full Formula: Ca2 Zn4 Br12 O12
  • Reduced Formula: CaZn2(BrO)6
  • Formula Anonymous: AB2C6D6
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -101.57853021
  • Final energy per atom: -3.385951007
  • 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.