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  1. Third-Parties
  2. MatprojStructure
  3. mp-23806

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-23806
  • 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: 80
  • Number of elements: 4
  • Element list: ['Ba', 'As', 'H', 'O']
  • Chemical System: As-Ba-H-O
  • Density: 3.7560728515797375
  • Atomic Density: 0.07660664428048328
  • Unit Cell Volume: 1044.2958408032139
  • Molar Volume: 7.861120685499382
  • Full Formula: Ba8 As8 H24 O40
  • Reduced Formula: BaAsH3O5
  • Formula Anonymous: ABC3D5
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -488.62930683
  • Final energy per atom: -6.107866335375
  • 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.