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  1. Third-Parties
  2. MatprojStructure
  3. mp-28911

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-28911
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Ba', 'Re', 'H']
  • Chemical System: Ba-H-Re
  • Density: 4.770496751238977
  • Atomic Density: 0.09501185950198472
  • Unit Cell Volume: 231.55004138762737
  • Molar Volume: 6.338304282818718
  • Full Formula: Ba2 Re2 H18
  • Reduced Formula: BaReH9
  • Formula Anonymous: ABC9
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -99.05160324
  • Final energy per atom: -4.502345601818182
  • 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.