Simmate

Download Simmate

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

learn more

Due to limited resources, our website only includes a small number of features compared to the many available in the command-line and python. We highly recommend installing Simmate for local use, rather than just relying on the website.

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-568785
Created at: Sept. 4, 2022, 2:43 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 68
Number of elements: 4
Element list: ['Na', 'Al', 'Ni', 'Cl']
Chemical System: Al-Cl-Na-Ni
Density: 1.905057757965827
Atomic Density: 0.03316526992147131
Unit Cell Volume: 2050.3376019857615
Molar Volume: 18.157973006881047
Full Formula: Na4 Al12 Ni4 Cl48
Reduced Formula: NaAl3NiCl12
Formula Anonymous: ABC3D12
Spacegroup Number: 14
Spacegroup Symbol: P12_1/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -286.07120478
Final energy per atom: -4.206929482058824
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.