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  1. Third-Parties
  2. MatprojStructure
  3. mp-722774

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-722774
  • 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: 136
  • Number of elements: 5
  • Element list: ['Ba', 'As', 'H', 'S', 'O']
  • Chemical System: As-Ba-H-O-S
  • Density: 2.9815495470616837
  • Atomic Density: 0.06463866020259204
  • Unit Cell Volume: 2104.004005864997
  • Molar Volume: 9.316623737443292
  • Full Formula: Ba12 As8 H56 S32 O28
  • Reduced Formula: Ba3As2H14S8O7
  • Formula Anonymous: A2B3C7D8E14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -699.47946136
  • Final energy per atom: -5.143231333529411
  • 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.