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  1. Third-Parties
  2. MatprojStructure
  3. mp-559325

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-559325
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Ba', 'Sc', 'Al', 'O']
  • Chemical System: Al-Ba-O-Sc
  • Density: 4.978909493266198
  • Atomic Density: 0.06415738776551394
  • Unit Cell Volume: 1059.8935269704286
  • Molar Volume: 9.386511779454084
  • Full Formula: Ba14 Sc12 Al4 O38
  • Reduced Formula: Ba7Sc6Al2O19
  • Formula Anonymous: A2B6C7D19
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -545.3687080300001
  • Final energy per atom: -8.020128059264707
  • 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.