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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197716

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-1197716
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Si', 'O']
  • Chemical System: Ba-Cu-O-Si
  • Density: 4.045001168881417
  • Atomic Density: 0.06899937350452405
  • Unit Cell Volume: 1159.4308170748054
  • Molar Volume: 8.727819477382862
  • Full Formula: Ba8 Cu8 Si16 O48
  • Reduced Formula: BaCu(SiO3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 110
  • Spacegroup Symbol: I4_1cd
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -601.74664067
  • Final energy per atom: -7.521833008375
  • 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.