Table 2 Calculated crystallographic data for monoclinic C2/c (V2/3Zr1/3)2AlC and (Mo2/3Y1/3)2AlC structures.

Structural relaxation performed using GGA-PBEsol exchange-correlation functional.

CompoundLattice parameters (Å, degrees)AtomWyckoff siteAtomic coordinates (fractional)
(V2/3Zr1/3)2AlCa = 9.1720b = 5.2808c = 13.6416Zr18f−0.042240.419650.11240
α = 90.0000β = 103.0708γ = 90.0000V18f0.271000.421630.07627
V28f0.609220.406780.07628
Al14e0.00000−0.071570.25000
Al28f0.744320.159030.25156
C14d0.250000.250000.50000
C28f0.414010.25792−0.00009
(Mo2/3Y1/3)2AlCa = 9.5764b = 5.5433c = 14.1582Y18f−0.039240.419280.11779
α = 90.0000β = 103.6620γ = 90.0000Mo18f0.270640.423560.07656
Mo28f0.609980.403890.07660
Al14e0.00000−0.080270.25000
Al28f0.748180.160620.25156
C14d0.250000.250000.50000
C28f0.412850.260730.00003