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-2026
Created at: Sept. 4, 2022, 2:40 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 4
Number of elements: 2
Element list: ['Pr', 'Tl']
Chemical System: Pr-Tl
Density: 10.871879555166682
Atomic Density: 0.03473049982967781
Unit Cell Volume: 115.17254343059962
Molar Volume: 17.33963170565711
Full Formula: Pr1 Tl3
Reduced Formula: PrTl3
Formula Anonymous: AB3
Spacegroup Number: 221
Spacegroup Symbol: Pm-3m
Crystal System: cubic
Pointgroup: m-3m

Thermodynamics:

Final energy: -13.21311923
Final energy per atom: -3.3032798075
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.