Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1191931

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-1191931
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'Mg', 'Al', 'F']
  • Chemical System: Al-Ca-F-Mg-Na
  • Density: 2.8895794977882097
  • Atomic Density: 0.08060953349075357
  • Unit Cell Volume: 272.92057213708523
  • Molar Volume: 7.47075500776937
  • Full Formula: Na3 Ca1 Mg3 Al1 F14
  • Reduced Formula: Na3CaMg3AlF14
  • Formula Anonymous: ABC3D3E14
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -122.51869039
  • Final energy per atom: -5.5690313813636365
  • 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.