Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1019526

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-1019526
  • 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: 27
  • Number of elements: 4
  • Element list: ['Ba', 'Si', 'B', 'O']
  • Chemical System: B-Ba-O-Si
  • Density: 4.080547308891205
  • Atomic Density: 0.0840913756523761
  • Unit Cell Volume: 321.079299637276
  • Molar Volume: 7.161424953844049
  • Full Formula: Ba3 Si2 B6 O16
  • Reduced Formula: Ba3Si2(B3O8)2
  • Formula Anonymous: A2B3C6D16
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -220.95263526
  • Final energy per atom: -8.183430935555556
  • 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.