Theoretical Prediction and Synthesis of a Family of Atomic Laminate Metal Borides with In-Plane Chemical Ordering

All atomically laminated MAB phases (M = transition metal, A = A-group element, and B = boron) exhibit orthorhombic or tetragonal symmetry, with the only exception being hexagonal Ti2InB2. Inspired by the recent discovery of chemically ordered hexagonal carbides, i-MAX phases, we perform an extensive first-principles study to explore chemical ordering upon metal alloying of M2AlB2 (M from groups 3 to 9) in orthorhombic and hexagonal symmetry. Fifteen stable novel phases with in-plane chemical ordering are identified, coined i-MAB, along with 16 disordered stable alloys. The predictions are verified through the powder synthesis of Mo4/3Y2/3 AlB2 and Mo4/3Sc2/3AlB2 of space group R (3) over barm (no. 166), displaying the characteristic in-plane chemical order of Mo and Y/Sc and Kagome ordering of the Al atoms, as evident from X-ray diffraction and electron microscopy. The discovery of i-MAB phases expands the elemental space of these borides with M = Sc, Y, Zr, Hf, and Nb, realizing an increased property tuning potential of these phases as well as their suggested potential twodimensional derivatives.Funding Agencies|Knut and Alice Wallenberg (KAW) FoundationKnut & Alice Wallenberg Foundation [KAW 2015.0043]; Swedish Foundation for Strategic Research (SSF)Swedish Foundation for Strategic Research [EM16-0004]; Swedish Research councilSwedish Research Council [2019-05047, 201904233, 2016-04412]; Swedish Foundation for Strategic Research (SSF) through the Research Infrastructure Fellow Program [RIF 14-0074]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]