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  1. Third-Parties
  2. MatprojStructure
  3. mp-721586

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-721586
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Ba', 'Si', 'H', 'O']
  • Chemical System: Ba-H-O-Si
  • Density: 2.9935131968783795
  • Atomic Density: 0.09356545686355755
  • Unit Cell Volume: 726.763939165727
  • Molar Volume: 6.436286383747184
  • Full Formula: Ba4 Si8 H24 O32
  • Reduced Formula: BaSi2(H3O4)2
  • Formula Anonymous: AB2C6D8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -443.49510996
  • Final energy per atom: -6.52198691117647
  • 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.