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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201057

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-1201057
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'H', 'O']
  • Chemical System: B-Ba-H-O
  • Density: 1.4671983577850685
  • Atomic Density: 0.07301224300879698
  • Unit Cell Volume: 849.1726516678832
  • Molar Volume: 8.248124577236196
  • Full Formula: Ba2 B24 H24 O12
  • Reduced Formula: BaB12(H2O)6
  • Formula Anonymous: AB6C12D12
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -321.02796
  • Final energy per atom: -5.177870322580645
  • 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.