Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-643248

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-643248
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 5
  • Element list: ['Na', 'Al', 'H', 'Cl', 'O']
  • Chemical System: Al-Cl-H-Na-O
  • Density: 1.9915599148984677
  • Atomic Density: 0.08156803791638544
  • Unit Cell Volume: 294.23289578942865
  • Molar Volume: 7.382966311109795
  • Full Formula: Na4 Al2 H8 Cl2 O8
  • Reduced Formula: Na2AlH4ClO4
  • Formula Anonymous: ABC2D4E4
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -130.24731932
  • Final energy per atom: -5.426971638333334
  • 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.