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-636368
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: 16
Number of elements: 2
Element list: ['Ga', 'Fe']
Chemical System: Fe-Ga
Density: 6.80989431211898
Atomic Density: 0.06189883119001427
Unit Cell Volume: 258.4863024454196
Molar Volume: 9.729005611614056
Full Formula: Ga12 Fe4
Reduced Formula: Ga3Fe
Formula Anonymous: AB3
Spacegroup Number: 136
Spacegroup Symbol: P4_2/mnm
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -74.02919141
Final energy per atom: -4.626824463125
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.