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  1. Third-Parties
  2. MatprojStructure
  3. mp-9844

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-9844
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Ba', 'Al', 'B', 'O']
  • Chemical System: Al-B-Ba-O
  • Density: 2.934278466072675
  • Atomic Density: 0.06526393183242821
  • Unit Cell Volume: 183.86878729297558
  • Molar Volume: 9.227364320406652
  • Full Formula: Ba1 Al2 B2 O7
  • Reduced Formula: BaAl2B2O7
  • Formula Anonymous: AB2C2D7
  • Spacegroup Number: 155
  • Spacegroup Symbol: R32H
  • Crystal System: trigonal
  • Pointgroup: 32

Thermodynamics:

  • Final energy: -96.43199192999998
  • Final energy per atom: -8.035999327499999
  • 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.