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  1. Third-Parties
  2. MatprojStructure
  3. mp-9950

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-9950
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 3
  • Element list: ['Ba', 'Li', 'Si']
  • Chemical System: Ba-Li-Si
  • Density: 3.4194219920194686
  • Atomic Density: 0.035843032884560644
  • Unit Cell Volume: 83.69827435256595
  • Molar Volume: 16.80142631734167
  • Full Formula: Ba1 Li1 Si1
  • Reduced Formula: BaLiSi
  • Formula Anonymous: ABC
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -9.73211812
  • Final energy per atom: -3.2440393733333335
  • 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.