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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199077

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-1199077
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'H', 'O']
  • Chemical System: B-Ba-H-O
  • Density: 3.534553541631681
  • Atomic Density: 0.09648178795584283
  • Unit Cell Volume: 518.2325188965577
  • Molar Volume: 6.241738350408861
  • Full Formula: Ba4 B12 H8 O26
  • Reduced Formula: Ba2B6H4O13
  • Formula Anonymous: A2B4C6D13
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -375.1297719900001
  • Final energy per atom: -7.502595439800002
  • 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.