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  1. Third-Parties
  2. MatprojStructure
  3. mp-561050

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-561050
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Si', 'O']
  • Chemical System: Ba-Ca-O-Si
  • Density: 4.367450833200832
  • Atomic Density: 0.06831835091160882
  • Unit Cell Volume: 819.6919166338417
  • Molar Volume: 8.814821610362824
  • Full Formula: Ba8 Ca8 Si8 O32
  • Reduced Formula: BaCaSiO4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -420.67554226
  • Final energy per atom: -7.5120632546428565
  • 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.