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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198599

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-1198599
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'Si', 'O']
  • Chemical System: Ba-O-Si-Ti
  • Density: 3.5554188702367773
  • Atomic Density: 0.0725023130437764
  • Unit Cell Volume: 1158.583726139625
  • Molar Volume: 8.306136048878708
  • Full Formula: Ba6 Ti6 Si18 O54
  • Reduced Formula: BaTi(SiO3)3
  • Formula Anonymous: ABC3D9
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -708.0297479
  • Final energy per atom: -8.428925570238095
  • 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.