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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228507

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-1228507
  • 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: 14
  • Number of elements: 3
  • Element list: ['Ba', 'Ca', 'Al']
  • Chemical System: Al-Ba-Ca
  • Density: 3.0389510570952956
  • Atomic Density: 0.0401764304505531
  • Unit Cell Volume: 348.4630128410839
  • Molar Volume: 14.989237949876392
  • Full Formula: Ba2 Ca3 Al9
  • Reduced Formula: Ba2(CaAl3)3
  • Formula Anonymous: A2B3C9
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -47.60996668
  • Final energy per atom: -3.4007119057142856
  • 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.