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  1. Third-Parties
  2. MatprojStructure
  3. mp-6950

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-6950
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 2
  • Element list: ['Ba', 'Sb']
  • Chemical System: Ba-Sb
  • Density: 5.80326524387731
  • Atomic Density: 0.02781344484125545
  • Unit Cell Volume: 287.63067810045834
  • Molar Volume: 21.65190538019012
  • Full Formula: Ba2 Sb6
  • Reduced Formula: BaSb3
  • Formula Anonymous: AB3
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -34.14320926
  • Final energy per atom: -4.2679011575
  • 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.