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-1032347
Created at: Sept. 4, 2022, 2:45 p.m.
Last updated at: Nov. 28, 2021, 1:36 a.m.
Input Source: Materials Project

Structure:

Number of sites: 16
Number of elements: 4
Element list: ['Ba', 'Mg', 'Cu', 'O']
Chemical System: Ba-Cu-Mg-O
Density: 4.1252109146132465
Atomic Density: 0.08373354118831504
Unit Cell Volume: 191.0823282155991
Molar Volume: 7.192029232892859
Full Formula: Ba1 Mg6 Cu1 O8
Reduced Formula: BaMg6CuO8
Formula Anonymous: ABC6D8
Spacegroup Number: 123
Spacegroup Symbol: P4/mmm
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -93.52593513
Final energy per atom: -5.845370945625
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.