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-505133
Created at: Sept. 4, 2022, 2:42 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 19
Number of elements: 4
Element list: ['Ta', 'Co', 'Pd', 'Se']
Chemical System: Co-Pd-Se-Ta
Density: 7.136234635229869
Atomic Density: 0.04307520998518432
Unit Cell Volume: 441.0889698862764
Molar Volume: 13.980525601781881
Full Formula: Ta4 Co2 Pd1 Se12
Reduced Formula: Ta4Co2PdSe12
Formula Anonymous: AB2C4D12
Spacegroup Number: 12
Spacegroup Symbol: C12/m1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -127.71194862
Final energy per atom: -6.7216815063157895
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.