Table 2. Crystallographic information for the predicted thermodynamically stable phases of Al-Ta and their formation enthalpies per atom.

	space group		lattice parameters[Å]
phase	name	number	a	b	c	enthalpy [eV/atom]
Al (fcc)	Fmm	225	4.049
Al3Ta (D022)	I4/mmm	139	3.857		8.598	−0.318
Al38Ta48 (φ)	P21/c	14	9.943	9.926	19.344	−0.259
AlTa2 (σ)	P42/mnm	136	9.941		5.226	−0.245
AlTa7	F4132	210	10.501			−0.096
Ta (bcc)	Imm	229	3.320