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-1201334
Created at: Sept. 4, 2022, 2:41 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 42
Number of elements: 6
Element list: ['Ni', 'H', 'Pd', 'C', 'N', 'O']
Chemical System: C-H-N-Ni-O-Pd
Density: 1.9845472307263918
Atomic Density: 0.104283248376944
Unit Cell Volume: 402.74924931553807
Molar Volume: 5.774792072291676
Full Formula: Ni1 H20 Pd1 C4 N4 O12
Reduced Formula: NiH20PdC4(NO3)4
Formula Anonymous: ABC4D4E12F20
Spacegroup Number: 23
Spacegroup Symbol: I222
Crystal System: orthorhombic
Pointgroup: 222

Thermodynamics:

Final energy: -252.73446314
Final energy per atom: -6.017487217619047
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.