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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196224

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-1196224
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 3
  • Element list: ['Ba', 'Sn', 'Se']
  • Chemical System: Ba-Se-Sn
  • Density: 5.206075344622927
  • Atomic Density: 0.03058463151716358
  • Unit Cell Volume: 3269.615981604411
  • Molar Volume: 19.690087672367333
  • Full Formula: Ba24 Sn24 Se52
  • Reduced Formula: Ba6Sn6Se13
  • Formula Anonymous: A6B6C13
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -470.86236707
  • Final energy per atom: -4.7086236707
  • 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.