Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-17694

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-17694
  • 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: 50
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'O']
  • Chemical System: Al-Ca-O
  • Density: 2.9680868989612734
  • Atomic Density: 0.07622005111039214
  • Unit Cell Volume: 655.9953617399609
  • Molar Volume: 7.900992812610327
  • Full Formula: Ca10 Al12 O28
  • Reduced Formula: Ca5Al6O14
  • Formula Anonymous: A5B6C14
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -375.60059127
  • Final energy per atom: -7.5120118254
  • 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.