mp-23882/Ca3Al2H12O12/anharm

Space group: Ia-3d (230)
Link: Materials Project
Download: mp-23882.tar.gz

Equation of state

../../_images/fig_bm6231.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12531.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16864.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12531.png — (c) Thermodynamic properties

Thermal conductivity

Force constants

../../_images/fig_fc212229.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times21304.png — (a) Computation time