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  1. Third-Parties
  2. MatprojStructure
  3. mp-542819

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-542819
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Cs', 'B', 'H', 'Br']
  • Chemical System: B-Br-Cs-H
  • Density: 2.6272945345626697
  • Atomic Density: 0.07140235932988963
  • Unit Cell Volume: 392.1439048062235
  • Molar Volume: 8.43409211756828
  • Full Formula: Cs3 B12 H12 Br1
  • Reduced Formula: Cs3B12H12Br
  • Formula Anonymous: AB3C12D12
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -139.37726071
  • Final energy per atom: -4.977759311071429
  • 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.