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-698430
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: 68
Number of elements: 6
Element list: ['Mn', 'H', 'C', 'N', 'Cl', 'O']
Chemical System: C-Cl-H-Mn-N-O
Density: 1.8364057681132444
Atomic Density: 0.08231925975160477
Unit Cell Volume: 826.0521317269787
Molar Volume: 7.315591488761658
Full Formula: Mn4 H36 C4 N4 Cl12 O8
Reduced Formula: MnH9CNCl3O2
Formula Anonymous: ABCD2E3F9
Spacegroup Number: 14
Spacegroup Symbol: P12_1/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -351.12680033000004
Final energy per atom: -5.163629416617647
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.