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-1197039
Created at: Sept. 4, 2022, 2:45 p.m.
Last updated at: Nov. 28, 2021, 1:36 a.m.
Input Source: Materials Project

Structure:

Number of sites: 42
Number of elements: 7
Element list: ['K', 'P', 'Pt', 'C', 'S', 'N', 'O']
Chemical System: C-K-N-O-P-Pt-S
Density: 2.5746312745200104
Atomic Density: 0.05158017963990991
Unit Cell Volume: 814.2662606685207
Molar Volume: 11.675300090154009
Full Formula: K4 P8 Pt2 C2 S2 N2 O22
Reduced Formula: K2P4PtCSNO11
Formula Anonymous: ABCDE2F4G11
Spacegroup Number: 2
Spacegroup Symbol: P-1
Crystal System: triclinic
Pointgroup: -1

Thermodynamics:

Final energy: -276.72714263999995
Final energy per atom: -6.5887414914285705
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.