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  1. Third-Parties
  2. MatprojStructure
  3. mp-1182176

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-1182176
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 4
  • Element list: ['Ba', 'Al', 'Cu', 'Se']
  • Chemical System: Al-Ba-Cu-Se
  • Density: 4.670129309642913
  • Atomic Density: 0.037734446079731344
  • Unit Cell Volume: 238.50886749426152
  • Molar Volume: 15.959266361762571
  • Full Formula: Ba1 Al1 Cu3 Se4
  • Reduced Formula: BaAlCu3Se4
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 215
  • Spacegroup Symbol: P-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -39.39514815
  • Final energy per atom: -4.377238683333333
  • 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.