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-752884
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: 24
Number of elements: 4
Element list: ['Li', 'Co', 'O', 'F']
Chemical System: Co-F-Li-O
Density: 3.1875568186184013
Atomic Density: 0.11256972490956746
Unit Cell Volume: 213.2011961411501
Molar Volume: 5.3496983890098955
Full Formula: Li10 Co2 O2 F10
Reduced Formula: Li5CoOF5
Formula Anonymous: ABC5D5
Spacegroup Number: 123
Spacegroup Symbol: P4/mmm
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -129.951514
Final energy per atom: -5.414646416666667
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.