Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227381

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-1227381
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 6
  • Element list: ['Ca', 'Ti', 'Al', 'Si', 'O', 'F']
  • Chemical System: Al-Ca-F-O-Si-Ti
  • Density: 3.3479264632985126
  • Atomic Density: 0.0862143431987689
  • Unit Cell Volume: 185.58396905154956
  • Molar Volume: 6.98507990267447
  • Full Formula: Ca2 Ti1 Al1 Si2 O9 F1
  • Reduced Formula: Ca2TiAlSi2O9F
  • Formula Anonymous: ABCD2E2F9
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -129.19424409
  • Final energy per atom: -8.074640255625
  • 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.