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-772185
Created at: Sept. 4, 2022, 2:47 p.m.
Last updated at: Nov. 28, 2021, 1:38 a.m.
Input Source: Materials Project

Structure:

Number of sites: 30
Number of elements: 3
Element list: ['Li', 'Hf', 'O']
Chemical System: Hf-Li-O
Density: 5.389125233405041
Atomic Density: 0.09533691297565569
Unit Cell Volume: 314.67349910585534
Molar Volume: 6.316693683523983
Full Formula: Li12 Hf4 O14
Reduced Formula: Li6Hf2O7
Formula Anonymous: A2B6C7
Spacegroup Number: 15
Spacegroup Symbol: C12/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -221.04727606
Final energy per atom: -7.368242535333334
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.