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The Materials Cloud 2D database (MC2D)

Davide Campi1,2*, Nicolas Mounet1, Marco Gibertini1,3, Giovanni Pizzi1, Nicola Marzari1*

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Dipartimento di Scienza dei Materiali, University of Milano-Bicocca, Via R.Cozzi 55, Milano, Italy

3 Dipartimento di Scienze Fisiche, Informatiche e Matematiche, University of Modena and Reggio Emilia, I-41125 Modena, Italy

* Corresponding authors emails: davide.campi@unimib.it, nicola.marzari@epfl.ch
DOI10.24435/materialscloud:36-nd [version v1]

Publication date: Jun 24, 2022

How to cite this record

Davide Campi, Nicolas Mounet, Marco Gibertini, Giovanni Pizzi, Nicola Marzari, The Materials Cloud 2D database (MC2D), Materials Cloud Archive 2022.84 (2022), doi: 10.24435/materialscloud:36-nd.


Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance, sparked a race to discover and characterize new 2D materials. Within few years the number of experimentally exfoliated or synthesized 2D materials went from a couple of dozens to few hundreds while the number theoretically predicted compounds reached a few thousands. In 2018 we first contributed to this effort with the identification of 1825 compounds that are either easily (1036) or potentially (789) exfoliable from experimentally known 3D compounds. In the present work we report on the new materials recently added to the 2D-portfolio thanks to the extension of the screening to an additional experimental database (MPDS) as well as the most up-to-date versions of the two databases (ICSD and COD) used in our previous work. This expansion led to the discovery of an additional 1252 unique monolayers bringing the total to 3077 compounds and, notably, almost doubling the number of easily exfoliable materials (2004). Moreover, we optimized the structural properties of all the materials (regardless of their binding energy or number of atoms in the unit cell) as isolated mono-layer and explored their electronic band structure. This archive entry contains the database of 2D materials in particular it contains the structural parameters for all the 3077 structures of the global Material Cloud 2D database as extracted from their bulk 3D parent, 2710 optimized 2D structures and 2345 electronic band structure together with the provenance of all data and calculations as stored by AiiDA.


File name Size Description
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
8.4 GiB Aiida database with all the binding energy calculations, original structures, optimized structures and electronic band structures.
213.8 MiB 2345 electronic band structure plots in xmgrace format.
5.1 MiB 2710 2D structures geometrically optimizied as isolated monolayers using PBE functional in XSF and CIF format.
69.0 MiB Dictionaries containing the information on lattice matching between 606 materials with up to 6 atoms per unit cell.
5.6 MiB 3077 2D structures as extracted from the 3D parent (i.e. not optimized as isolated monolayers) in XSF and CIF format.
4.6 MiB List of dictionaries detailing the properties of each structure with a reference to the original 3D structure, binding energy calculation, as_extracted structures and where available optimized structures and electronic band structures.
3.2 KiB Text files explaining the computational details.
45.5 MiB PDF file summarizing the properties of the easily exfoliable materials with up to 6 atoms in the unit cell.
18.9 MiB PDF file summarizing the properties of the potentially exfoliable materials with up to 6 atoms in the unit cell.
13.7 KiB Readme file


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

D. Campi, N. Mounet, M. Gibertini, G. Pizzi & N. Marzari, In preparation (2022).


2D materials high-throughput electronic structure

Version history:

2022.84 (version v1) [This version] Jun 24, 2022 DOI10.24435/materialscloud:36-nd