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-694896
Created at: Sept. 4, 2022, 2:46 p.m.
Last updated at: Nov. 28, 2021, 1:37 a.m.
Input Source: Materials Project

Structure:

Number of sites: 80
Number of elements: 5
Element list: ['Na', 'Ca', 'V', 'Cu', 'O']
Chemical System: Ca-Cu-Na-O-V
Density: 3.8904899942286693
Atomic Density: 0.08148464253361924
Unit Cell Volume: 981.7800939237513
Molar Volume: 7.390522401218564
Full Formula: Na4 Ca8 V12 Cu8 O48
Reduced Formula: NaCa2V3(CuO6)2
Formula Anonymous: AB2C2D3E12
Spacegroup Number: 142
Spacegroup Symbol: I4_1/acd
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -587.56663436
Final energy per atom: -7.3445829295
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.