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-573812
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: 56
Number of elements: 2
Element list: ['Cs', 'As']
Chemical System: As-Cs
Density: 3.8389748721830275
Atomic Density: 0.02646790791039514
Unit Cell Volume: 2115.769791461541
Molar Volume: 22.752613392745083
Full Formula: Cs12 As44
Reduced Formula: Cs3As11
Formula Anonymous: A3B11
Spacegroup Number: 15
Spacegroup Symbol: C12/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -232.19528189
Final energy per atom: -4.146344319464285
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.