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-1199971
Created at: Sept. 4, 2022, 2:42 p.m.
Last updated at: Nov. 28, 2021, 1:35 a.m.
Input Source: Materials Project

Structure:

Number of sites: 48
Number of elements: 5
Element list: ['Rb', 'P', 'H', 'Se', 'O']
Chemical System: H-O-P-Rb-Se
Density: 3.2380878828680757
Atomic Density: 0.04928239981629281
Unit Cell Volume: 973.9785436368128
Molar Volume: 12.219658097918103
Full Formula: Rb8 P4 H16 Se12 O8
Reduced Formula: Rb2PH4Se3O2
Formula Anonymous: AB2C2D3E4
Spacegroup Number: 58
Spacegroup Symbol: Pnnm
Crystal System: orthorhombic
Pointgroup: mmm

Thermodynamics:

Final energy: -220.00023674
Final energy per atom: -4.583338265416667
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.