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-605172
Created at: Sept. 4, 2022, 2:39 p.m.
Last updated at: Nov. 28, 2021, 1:34 a.m.
Input Source: Materials Project

Structure:

Number of sites: 88
Number of elements: 7
Element list: ['Cu', 'As', 'H', 'C', 'Br', 'N', 'O']
Chemical System: As-Br-C-Cu-H-N-O
Density: 2.2591566496312168
Atomic Density: 0.07054986956773857
Unit Cell Volume: 1247.344616498641
Molar Volume: 8.536005519071631
Full Formula: Cu6 As4 H32 C32 Br6 N4 O4
Reduced Formula: Cu3As2H16C16Br3(NO)2
Formula Anonymous: A2B2C2D3E3F16G16
Spacegroup Number: 2
Spacegroup Symbol: P-1
Crystal System: triclinic
Pointgroup: -1

Thermodynamics:

Final energy: -528.79740707
Final energy per atom: -6.009061443977273
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.