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-1034033
Created at: Sept. 4, 2022, 2:42 p.m.
Last updated at: Nov. 28, 2021, 1:36 a.m.
Input Source: Materials Project

Structure:

Number of sites: 32
Number of elements: 4
Element list: ['Mg', 'Ti', 'C', 'O']
Chemical System: C-Mg-O-Ti
Density: 3.4983835181159906
Atomic Density: 0.10274792083356389
Unit Cell Volume: 311.44182520087355
Molar Volume: 5.8610828434718
Full Formula: Mg14 Ti1 C1 O16
Reduced Formula: Mg14TiCO16
Formula Anonymous: ABC14D16
Spacegroup Number: 123
Spacegroup Symbol: P4/mmm
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -204.82988206
Final energy per atom: -6.400933814375
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.