Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214322

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-1214322
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'Si', 'W', 'O']
  • Chemical System: Al-Ca-O-Si-W
  • Density: 4.518391260898194
  • Atomic Density: 0.05810189357855847
  • Unit Cell Volume: 654.0234346858407
  • Molar Volume: 10.364792589517892
  • Full Formula: Ca2 Al4 Si6 W6 O20
  • Reduced Formula: CaAl2Si3W3O10
  • Formula Anonymous: AB2C3D3E10
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -300.50283879
  • Final energy per atom: -7.907969441842106
  • 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.