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  1. Third-Parties
  2. MatprojStructure
  3. mp-31243

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-31243
  • 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: 18
  • Number of elements: 2
  • Element list: ['Ba', 'As']
  • Chemical System: As-Ba
  • Density: 5.165007711446178
  • Atomic Density: 0.03249404375060159
  • Unit Cell Volume: 553.947675400257
  • Molar Volume: 18.533060416306316
  • Full Formula: Ba6 As12
  • Reduced Formula: BaAs2
  • Formula Anonymous: AB2
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -81.58123355
  • Final energy per atom: -4.532290752777778
  • 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.