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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201953

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-1201953
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['Ba', 'Al', 'B', 'H', 'O']
  • Chemical System: Al-B-Ba-H-O
  • Density: 3.0183544959857675
  • Atomic Density: 0.08069492671364648
  • Unit Cell Volume: 1040.9576341531592
  • Molar Volume: 7.462849283412987
  • Full Formula: Ba6 Al4 B20 H8 O46
  • Reduced Formula: Ba3Al2B10H4O23
  • Formula Anonymous: A2B3C4D10E23
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -653.97268594
  • Final energy per atom: -7.785389118333334
  • 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.