Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1211222

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-1211222
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 6
  • Element list: ['Na', 'Al', 'Si', 'H', 'N', 'O']
  • Chemical System: Al-H-N-Na-O-Si
  • Density: 1.8761283605284822
  • Atomic Density: 0.05943803828915157
  • Unit Cell Volume: 1480.5333845626171
  • Molar Volume: 10.13179595649465
  • Full Formula: Na8 Al12 Si12 H4 N4 O48
  • Reduced Formula: Na2Al3Si3HNO12
  • Formula Anonymous: ABC2D3E3F12
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -598.49644573
  • Final energy per atom: -6.801095974204546
  • 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.