The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Table 2

Calculated lattice parameters (Å) and formation enthalpies (eV/atom) for In, α-Zr, and In-Zr intermetallic compounds in comparison with the available experimental data.

Phase	Space (number)	Prototype	Pearson’s symbol	Atomic numbers				Formation enthalpy (eV/atom)
InZr3	Pm-3m (221)	AuCu3	cP4	4	4.474			−0.247
					4.450 [2]
					4.461 [9]
					4.460 [10]
InZr	Fm-3m (225)	Cu	cF4	4	4.47			−0.313
					4.418 [2]
In2Zr	I41/amdZ (141)	HfGa2	tI24	24	4.442		27.89	−0.284
					4.385 [2]		27.23
					4.387 [3]		27.238
α-In3Zr	I4/mmm (139)	Al3Zr	tI16	16	4.364		19.293	−0.212
					4.303 [2]		18.94
In	I4/mmm (139)	In	tI2	2	3.271		5.172
					3.251 [2]		4.947
					3.251 [11]		4.947
α-Zr	P63/mmc (194)	Mg	hP2	2	3.23		5.175
					3.232 [12]		5.148
					3.232 [2]		5.148