Advances in Condensed Matter Physics / 2016 / Article / Tab 2

Research Article

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.

PhaseSpace (number)PrototypePearson’s symbolAtomic numbersFormation enthalpy (eV/atom)

InZr3Pm-3m (221)AuCu3 cP444.474−0.247
4.450 [2]
4.461 [9]
4.460 [10]

InZrFm-3m (225)CucF444.47−0.313
4.418 [2]

In2ZrI41/amdZ (141)HfGa2tI24244.44227.89−0.284
4.385 [2]27.23
4.387 [3]27.238

α-In3ZrI4/mmm (139)Al3ZrtI16164.36419.293−0.212
4.303 [2]18.94

InI4/mmm (139)IntI223.2715.172
3.251 [2]4.947
3.251 [11]4.947

α-ZrP63/mmc (194)MghP223.235.175
3.232 [12]5.148
3.232 [2]5.148

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