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-728749
Created at: Sept. 4, 2022, 2:44 p.m.
Last updated at: Nov. 28, 2021, 1:36 a.m.
Input Source: Materials Project

Structure:

Number of sites: 104
Number of elements: 7
Element list: ['V', 'P', 'H', 'C', 'N', 'O', 'F']
Chemical System: C-F-H-N-O-P-V
Density: 2.3057503935357175
Atomic Density: 0.10557362544956952
Unit Cell Volume: 985.0945210712574
Molar Volume: 5.7042094882652865
Full Formula: V8 P4 H40 C8 N8 O32 F4
Reduced Formula: V2PH10C2N2O8F
Formula Anonymous: ABC2D2E2F8G10
Spacegroup Number: 19
Spacegroup Symbol: P2_12_121
Crystal System: orthorhombic
Pointgroup: 222

Thermodynamics:

Final energy: -679.6173537300001
Final energy per atom: -6.5347822474038475
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.