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  1. Third-Parties
  2. MatprojStructure
  3. mp-14001

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-14001
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 3
  • Element list: ['Ba', 'Si', 'As']
  • Chemical System: As-Ba-Si
  • Density: 4.747380556698454
  • Atomic Density: 0.029336500092231762
  • Unit Cell Volume: 2454.2804960931735
  • Molar Volume: 20.52780918332739
  • Full Formula: Ba32 Si8 As32
  • Reduced Formula: Ba4SiAs4
  • Formula Anonymous: AB4C4
  • Spacegroup Number: 218
  • Spacegroup Symbol: P-43n
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -325.88445092
  • Final energy per atom: -4.526172929444445
  • 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.