Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Authors: Nicolas Mounet1*, Marco Gibertini1, Philippe Schwaller1, Davide Campi1, Andrius Merkys1,2, Antimo Marrazzo1, Thibault Sohier1, Ivano E. Castelli1, Andrea Cepellotti1, 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. Vilnius University Institute of Biotechnology, Sauletekio al. 7, LT-10257 Vilnius, Lithuania
  • Corresponding authors emails:,

DOI10.24435/materialscloud:2017.0008/v3 (version v3, submitted on 03 April 2019)

How to cite this entry

Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano E. Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2017.0008/v3.


Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have been successfully synthesized or exfoliated. Here, we search for novel 2D materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van-der-Waals density-functional theory, validated against experimental structural data and calculated random-phase-approximation binding energies, allow to identify 1825 compounds that are either easily or potentially exfoliable. In particular, the subset of 1036 easily exfoliable cases provides novel structural prototypes and simple ternary compounds as well as a large portfolio of materials to search from for optimal properties. For a subset of 258 compounds we explore vibrational, electronic, magnetic, and topological properties, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors. This archive entry contains the database of 2D materials (structural parameters, band structures, binding energies, phonons for the subset of the 258 easily exfoliable materials with less than 6 atoms, structures and binding energies for the remaining 1567 materials) together with the provenance of all data and calculations as stored by AiiDA.

Materials Cloud sections using this data


File name Size Description
MD5MD5: 13d6d2114c30846d08cb320228dc74ea
113.0 MiB We provide 258 two-dimensional crystal structures (lattice vectors, atomic species and positions), exfoliated from three-dimensional experimental crystal structures. The structures were relaxed at the DFT-PBE level. Together with each structure, a set of materials properties is also given (at the DFT-PBE level): chemical formula, spacegroup, structural prototype, magnetic state, magnetization, band-gap, electronic bands, and phonon dispersions. In addition, we provide a table containing all the 1825 easily and potentially exfoliable materials and their 3D parents (with chemical formula, spacegroup, prototype, source database and ID, and binding energies), and the exfoliated 2D structure of 1567 of them which are either containing more than 6 atoms in the unit cell or are not easily exfoliable (i.e. those that are not present in the above set of 258 structures and hence, not relaxed).
MD5MD5: ec92452ae9f780ea3f4c6c19661424f4
751.1 MiB Full database and its provenance, in the form of an AiiDA export file (generated with AiiDA v0.10.0rc3). Note that the ICSD initial structures are protected by copyright and were therefore not included.
MD5MD5: 660dd51a9b7a42af338755f3da729bdc
14.7 KiB Information on the licensing of the pseudopotential files distributed with this entry.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International. Note: A number of pseudopotentials included in the files are redistributed under a different license (see LICENSE.txt file).


2D two-dimensional monolayer database high-throughput DFT vibrational properties phonons electronic properties electronic bands magnetic properties MARVEL

Version history

03 April 2019 [This version]

21 March 2018

21 December 2017