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-1103001
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: 12
Number of elements: 3
Element list: ['Ta', 'Ni', 'P']
Chemical System: Ni-P-Ta
Density: 14.322400584453266
Atomic Density: 0.06361836017910288
Unit Cell Volume: 188.62479268904065
Molar Volume: 9.466042103326847
Full Formula: Ta8 Ni2 P2
Reduced Formula: Ta4NiP
Formula Anonymous: ABC4
Spacegroup Number: 124
Spacegroup Symbol: P4/mcc
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -122.70393583
Final energy per atom: -10.225327985833333
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.