The
phase stability, electronic structure, magnetic and mechanical
properties of ANi
y
compounds, A = {Y, Sm, Gd}, y = {2, 3,
,
, 4, 5}, and A
2Ni7H8 hydrides have been investigated by systematic
first-principles calculations. Supported by a discussion to understand
the role of A and y parameters,
the results are compared with published and new experimental data
regarding the heat of formation of some compounds and their hydrides.
The main results can be summarized as follows: (i) ANi3 and A
2Ni7 are
clearly stable by the density functional theory calculation, whereas
the stability of ANi
y
for
is not highlighted
distinctively, in agreement
with the difficulty to identify a single phase by experimental synthesis
for some compounds such as Y5Ni19; (ii) ANi
y
compounds are found more
rigid for A = Y and may explained the difficulty
to observe Y5Ni19 in comparison with Sm5Ni19 and Gd5Ni19; and (iii)
the calculated and measured heats of formation of A
2Ni7H8 hydrides are found in good
agreement, around −25 to −30 kJ/mol-H2 according
to the system.