Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1182533

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-1182533
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'O']
  • Chemical System: Al-Ca-O
  • Density: 2.230111366038054
  • Atomic Density: 0.062347643055974976
  • Unit Cell Volume: 1090.6587108505514
  • Molar Volume: 9.658970996856118
  • Full Formula: Ca12 Al8 O48
  • Reduced Formula: Ca3Al2O12
  • Formula Anonymous: A2B3C12
  • Spacegroup Number: 230
  • Spacegroup Symbol: Ia-3d
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -413.44393481
  • Final energy per atom: -6.08005786485294
  • 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.