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 DFT-calculated electromechanical properties of functional crystalline materials, with a particular emphasis on small metal-organic frameworks (MOFs). These materials are of growing interest for piezoelectric and mechanical applications, and we encourage you to explore the database to identify promising MOF candidates for experimental growth and characterisation.

Our dataset also includes a wide selection of small biomolecular crystals, suitable for benchmarking, materials screening or further computational analysis. Are you a computational chemist? Download some CIFs and let us know how your predictions compare! Do you work with photosalient materials? Check out our in-silico stress-strain curves.

If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie. We also welcome feedback on the site's usability, as well as suggestions for new MOFs or functional crystal structures to include in future 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.
Predicted Dielectric Constant: ε ≤ 5
Predicted Dielectric Constant: ε > 5
ID Crystal Image CSD ID Piezoelectric Stress [C/m2] / Strain Constants [pC/N] Elastic Constants [GPa]
edij ed_1 ed_2 ed_3 ed_4 ed_5 ed_6 cij c_1 c_2 c_3 c_4 c_5 c_6
151
Crystal Name: catena-[(μ-1-(pyridin-3-yl)methanamine)-dichloro-cobalt]     Chemical Formula: (C6 H8 Cl2 Co1 N2)n     H-M Space Group: P21


HD View  3D View  Crystal Details
ZUHMOH		 e1_ 0 0 0 1.4 0 -0.19 c1_ -9394.99 -5749.84 -7691.27 0 1845.14 0
e2_ -0.35 -0.49 -0.46 0 0 0 c2_ -5749.84 -3507.54 -4700.24 0 1133.04 0
e3_ 0 0 0 -0.23 0 0.28 c3_ -7691.27 -4700.24 -6280.1 0 1503.75 0
d1_ 0 0 0 42.96 0 -60.53 c4_ 0 0 0 -2850.55 0 -2046.23
d2_ 16.09 -36.97 12.16 0 17.21 0 c5_ 1845.14 1133.04 1503.75 0 -353.3 0
d3_ 0 0 0 -16.29 0 22.8 c6_ 0 0 0 -2046.23 0 -1449.21