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  1. Third-Parties
  2. MatprojStructure
  3. mp-571093

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-571093
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 4
  • Element list: ['Ba', 'Al', 'Si', 'H']
  • Chemical System: Al-Ba-H-Si
  • Density: 3.7511077174063314
  • Atomic Density: 0.046720718891238376
  • Unit Cell Volume: 85.61512097687623
  • Molar Volume: 12.889657742679432
  • Full Formula: Ba1 Al1 Si1 H1
  • Reduced Formula: BaAlSiH
  • Formula Anonymous: ABCD
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -16.32433537
  • Final energy per atom: -4.0810838425
  • 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.