Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-640266

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-640266
  • 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: 33
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'O']
  • Chemical System: Al-Ca-O
  • Density: 2.9856004901474527
  • Atomic Density: 0.07319820321742021
  • Unit Cell Volume: 450.83073831717275
  • Molar Volume: 8.227170197214361
  • Full Formula: Ca9 Al6 O18
  • Reduced Formula: Ca3Al2O6
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -224.00427774
  • Final energy per atom: -6.7880084163636365
  • 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.