Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-686526

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-686526
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'Al', 'Si', 'O']
  • Chemical System: Al-Ca-Na-O-Si
  • Density: 3.0224272808714696
  • Atomic Density: 0.08458720570765078
  • Unit Cell Volume: 567.4617053304371
  • Molar Volume: 7.119446386269864
  • Full Formula: Na4 Ca4 Al4 Si8 O28
  • Reduced Formula: NaCaAlSi2O7
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 113
  • Spacegroup Symbol: P-42_1m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -355.93094491
  • Final energy per atom: -7.4152280189583335
  • 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.