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-4668
Created at: Sept. 4, 2022, 2:40 p.m.
Last updated at: Nov. 28, 2021, 1:34 a.m.
Input Source: Materials Project

Structure:

Number of sites: 5
Number of elements: 3
Element list: ['K', 'Co', 'Se']
Chemical System: Co-K-Se
Density: 5.160122617036412
Atomic Density: 0.049343435448372705
Unit Cell Volume: 101.33060162038018
Molar Volume: 12.20454292506827
Full Formula: K1 Co2 Se2
Reduced Formula: K(CoSe)2
Formula Anonymous: AB2C2
Spacegroup Number: 139
Spacegroup Symbol: I4/mmm
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -25.65393699
Final energy per atom: -5.130787398
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.