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-541298
Created at: Sept. 4, 2022, 2:40 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 80
Number of elements: 5
Element list: ['K', 'Hf', 'H', 'O', 'F']
Chemical System: F-H-Hf-K-O
Density: 4.22687465754737
Atomic Density: 0.07699689433075117
Unit Cell Volume: 1039.0029454480145
Molar Volume: 7.821277484428181
Full Formula: K8 Hf8 H16 O8 F40
Reduced Formula: KHfH2OF5
Formula Anonymous: ABCD2E5
Spacegroup Number: 14
Spacegroup Symbol: P12_1/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -508.10146742
Final energy per atom: -6.35126834275
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.