The complex structures and electronic properties of alkali metals and their alloys provide a natural laboratory for studying the interelectronic interactions of metals under compression. A recent theoretical study ( , 10, 3006) predicted an interesting pressure-induced decomposition-recombination behavior of the NaK compound over a pressure range of 10-500 GPa. However, a subsequent experiment ( , 101, 224108) reported the formation of NaK rather than NaK at pressures above 5.9 GPa. To address this discordance, we study the chemical stability of different stoichiometries of NaK ( = 1/4, 1/3, 1/2, 2/3, 3/4, 4/3, 3/2, and 1-4) by an effective structure searching method combined with first-principles calculations. NaK is calculated to be unstable at 5-35 GPa due to the decomposition reaction NaK → NaK + Na, coinciding well with the experiment. NaK undergoes a combination-decomposition-recombination process accompanied by an opposite charge-transfer behavior between Na and K with pressure. Besides NaK, two hitherto unknown compounds NaK and NaK are uncovered. NaK is a typical metallic alloy, while NaK is an electride with strong interstitial electron localization.
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