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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198788

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-1198788
  • 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: 56
  • Number of elements: 5
  • Element list: ['Ba', 'Li', 'Si', 'Cl', 'O']
  • Chemical System: Ba-Cl-Li-O-Si
  • Density: 4.735485615702317
  • Atomic Density: 0.06514994792294193
  • Unit Cell Volume: 859.5555604470428
  • Molar Volume: 9.243508171522823
  • Full Formula: Ba12 Li4 Si8 Cl2 O30
  • Reduced Formula: Ba6Li2Si4ClO15
  • Formula Anonymous: AB2C4D6E15
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -402.21217548
  • Final energy per atom: -7.182360276428571
  • 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.