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-733936
Created at: Sept. 4, 2022, 2:45 p.m.
Last updated at: Nov. 28, 2021, 1:36 a.m.
Input Source: Materials Project

Structure:

Number of sites: 92
Number of elements: 5
Element list: ['Cs', 'Mg', 'H', 'C', 'O']
Chemical System: C-Cs-H-Mg-O
Density: 2.861616773511959
Atomic Density: 0.08219921447362766
Unit Cell Volume: 1119.2321068897413
Molar Volume: 7.3262753160884655
Full Formula: Cs8 Mg4 H32 C8 O40
Reduced Formula: Cs2MgH8(CO5)2
Formula Anonymous: AB2C2D8E10
Spacegroup Number: 61
Spacegroup Symbol: Pbca
Crystal System: orthorhombic
Pointgroup: mmm

Thermodynamics:

Final energy: -555.33918979
Final energy per atom: -6.036295541195652
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.