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  1. Third-Parties
  2. MatprojStructure
  3. mp-1078164

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-1078164
  • 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: 7
  • Number of elements: 2
  • Element list: ['Ba', 'Sc']
  • Chemical System: Ba-Sc
  • Density: 3.8861513176921623
  • Atomic Density: 0.027681541934294618
  • Unit Cell Volume: 252.87608676624012
  • Molar Volume: 21.75507699063245
  • Full Formula: Ba3 Sc4
  • Reduced Formula: Ba3Sc4
  • Formula Anonymous: A3B4
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -28.20839597
  • Final energy per atom: -4.029770852857143
  • 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.