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-771916
Created at: Sept. 4, 2022, 2:40 p.m.
Last updated at: Nov. 28, 2021, 1:34 a.m.
Input Source: Materials Project

Structure:

Number of sites: 46
Number of elements: 5
Element list: ['Li', 'Ni', 'H', 'C', 'O']
Chemical System: C-H-Li-Ni-O
Density: 2.198467679157188
Atomic Density: 0.11505879895318502
Unit Cell Volume: 399.79558641765783
Molar Volume: 5.233968036160608
Full Formula: Li4 Ni2 H16 C4 O20
Reduced Formula: Li2NiH8(CO5)2
Formula Anonymous: AB2C2D8E10
Spacegroup Number: 14
Spacegroup Symbol: P12_1/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -281.23623218
Final energy per atom: -6.113831134347826
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.