Metal-Organic Frameworks Properties Repository for Integrated Mechanical and PiezoElectric Data
[ MOFPRIME ]


A Database of Metal-Organic Frameworks with DFT-derived Elastic and Piezoelectric Properties

Welcome to the MOFPRIME Database!


This is an ongoing open-access project that contains our group's DFT-calculated electromechanical properties of small biomolecular crystals, including small MOFs. We invite you to look through this database and pick crystals to grow and characterise for piezoelectric applications or mechanical testing. Are you a computational chemist? Download some cifs and let us know how your predicted values compare! Do you work with photosalient materials? Check out our in-silico stress-strain curves.

If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie. We also welcome feedback on the site's usability, as well as suggested/new functional crystal structures to be included in our ongoing materials screenings. A preprint with full methodology and discussion will be available to cite in the coming weeks if you choose to use this database for your research.
ID Crystal Image CSD ID
Piezoelectric Strain Constants [pC/N] Elastic Constants [GPa]
deij de_1 de_2 de_3 de_4 de_5 de_6 cij c_1 c_2 c_3 c_4 c_5 c_6
151
Crystal Name:      Chemical Formula: (C₂ H₉ Cl₁ Cr₁ N₁ O₄ P₁)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
ELUVEM		 e1_ 0 0 0 -3.03 0 0.78 c1_ 6.61 -12.16 23.67 0 14.84 0
e2_ 1.47 0.14 0.09 0 0.27 0 c2_ -12.16 3.36 7.13 0 3.32 0
e3_ 0 0 0 -3.55 0 0.86 c3_ 23.67 7.13 53.55 0 -10.99 0
d1_ 0 -0.01 0 -176.19 0 277.08 c4_ 0 0 0 -18 0 -22.37
d2_ -3.91 -44.67 16.98 0 37.05 0 c5_ 14.84 3.32 -10.99 0 18.02 0
d3_ 0 -0.01 0 -202.65 0.01 321.65 c6_ 0 0 0 -22.37 0 -11.42






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