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  1. Third-Parties
  2. MatprojStructure
  3. mp-10045

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-10045
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 2
  • Element list: ['Ba', 'As']
  • Chemical System: As-Ba
  • Density: 4.893883496759202
  • Atomic Density: 0.02586935418744634
  • Unit Cell Volume: 618.4924402853607
  • Molar Volume: 23.2790533399646
  • Full Formula: Ba10 As6
  • Reduced Formula: Ba5As3
  • Formula Anonymous: A3B5
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -63.29635592
  • Final energy per atom: -3.956022245
  • 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.