Superlattice MAX Phases with A-Layers Reconstructed into 0D-Clusters, 1D-Chains, and 2D-Lattices

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung


  • Mohammad Khazaei - , University of Tehran (Autor:in)
  • Soungmin Bae - , Tokyo Institute of Technology (Autor:in)
  • Rasoul Khaledialidusti - , Norwegian University of Science and Technology (Autor:in)
  • Ahmad Ranjbar - , Dresden Center for Computational Materials Science (DCMS) (Autor:in)
  • Hannu Pekka Komsa - , University of Oulu (Autor:in)
  • Somayeh Khazaei - , University of Luxembourg (Autor:in)
  • Mohammad Bagheri - , University of Oulu (Autor:in)
  • Vei Wang - , Xi'an University of Technology (Autor:in)
  • Yasuhide Mochizuki - , Tokyo Institute of Technology (Autor:in)
  • Mitsuaki Kawamura - , The University of Tokyo (Autor:in)
  • Gianaurelio Cuniberti - , Dresden Center for Computational Materials Science (DCMS) (Autor:in)
  • S. Mehdi Vaez Allaei - , University of Tehran, Institute for Research for Fundamental Sciences (Autor:in)
  • Kaoru Ohno - , Yokohama National University (Autor:in)
  • Hideo Hosono - , National Institute for Materials Science Tsukuba, Tokyo Institute of Technology (Autor:in)
  • Hannes Raebiger - , Yokohama National University (Autor:in)


MAX phases are layered non-van der Waals materials made by stacking hexagonal layers of transition metal (M), a group III-VI element (A), and carbon or nitrogen (X) with the conventional chemical formula Mn+1 AXn (n = 1-3). According to our recent high-throughput calculations, 761 dynamically stable MAX phases have been found, among which 466 structures are likely to be synthesized. To find completely new structural phases, we focus on the 361 MAX systems with dynamical instabilities. A series of novel superlattices are discovered for MAX phases by reconstructing the triangular lattice of A-atoms into 0D-clusters, quasi-1D-chain, or the creation of 2D Haeckelite or Kagome-like lattices. This work opens a new avenue for discovering novel MAX phases from conventional structures without any element alloying.


Seiten (von - bis)14906-14913
FachzeitschriftJournal of Physical Chemistry C, Nanomaterials and interfaces
PublikationsstatusVeröffentlicht - 3 Aug. 2023

Externe IDs

ORCID /0000-0002-6381-3135/work/143075170
WOS 001035029300001



  • Initio molecular-dynamics, Total-energy calculations, Electronic-properties, Transition, Exfoliation, Stability, Carbides, Metals