Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-732195

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-732195
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'Si', 'O']
  • Chemical System: Al-Ca-O-Si
  • Density: 3.0984144274736463
  • Atomic Density: 0.08643243313607644
  • Unit Cell Volume: 971.8574029699372
  • Molar Volume: 6.967454856348814
  • Full Formula: Ca8 Al12 Si12 O52
  • Reduced Formula: Ca2Al3Si3O13
  • Formula Anonymous: A2B3C3D13
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -660.4170568200001
  • Final energy per atom: -7.862107819285716
  • 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.