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  1. Third-Parties
  2. MatprojStructure
  3. mp-631495

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-631495
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 3
  • Element list: ['Ba', 'Y', 'Sc']
  • Chemical System: Ba-Sc-Y
  • Density: 3.495916517085077
  • Atomic Density: 0.02328957277186587
  • Unit Cell Volume: 128.81301127275472
  • Molar Volume: 25.857669520133186
  • Full Formula: Ba1 Y1 Sc1
  • Reduced Formula: BaYSc
  • Formula Anonymous: ABC
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -12.23873879
  • Final energy per atom: -4.079579596666666
  • 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.