Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1252733

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-1252733
  • 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: 54
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Al', 'Si', 'S', 'O']
  • Chemical System: Al-Ca-Na-O-S-Si
  • Density: 2.4760595210987346
  • Atomic Density: 0.07159862965544131
  • Unit Cell Volume: 754.2043787690865
  • Molar Volume: 8.41097209399221
  • Full Formula: Na6 Ca2 Al6 Si6 S2 O32
  • Reduced Formula: Na3CaAl3Si3SO16
  • Formula Anonymous: ABC3D3E3F16
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -397.44977577
  • Final energy per atom: -7.360181032777778
  • 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.