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-510474
Created at: Sept. 4, 2022, 2:47 p.m.
Last updated at: Nov. 28, 2021, 1:37 a.m.
Input Source: Materials Project

Structure:

Number of sites: 37
Number of elements: 5
Element list: ['Na', 'Cu', 'H', 'C', 'O']
Chemical System: C-Cu-H-Na-O
Density: 2.1484000059002906
Atomic Density: 0.08021770020789887
Unit Cell Volume: 461.24483629059074
Molar Volume: 7.507246835040794
Full Formula: Na2 Cu3 H8 C8 O16
Reduced Formula: Na2Cu3H8(CO2)8
Formula Anonymous: A2B3C8D8E16
Spacegroup Number: 2
Spacegroup Symbol: P-1
Crystal System: triclinic
Pointgroup: -1

Thermodynamics:

Final energy: -240.68048695
Final energy per atom: -6.5048780256756755
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.