Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214228

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-1214228
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Ba', 'Zr', 'Si', 'O']
  • Chemical System: Ba-O-Si-Zr
  • Density: 3.6368094302017155
  • Atomic Density: 0.0671230049926528
  • Unit Cell Volume: 417.1446138781308
  • Molar Volume: 8.97179850732126
  • Full Formula: Ba2 Zr2 Si6 O18
  • Reduced Formula: BaZr(SiO3)3
  • Formula Anonymous: ABC3D9
  • Spacegroup Number: 188
  • Spacegroup Symbol: P-6c2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -239.54904939000005
  • Final energy per atom: -8.555323192500001
  • 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.