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Natural abundance of sodium and its similar behavior to lithium triggeredrecent extensive studies of cost-effective sodium-ion batteries (SIBs) forlarge-scale energy storage systems. A challenge is to develop electrodematerials with a high electrode potential, specific capacity and a good ratecapability. In this work we propose mixed eldfellite compounds\ce{Na_x(Fe_{1/2}M_{1/2})(SO4)2} (M = Mn, Co, Ni) as a new family of highelectrode potential cathodes of SIBs and present their material propertiespredicted by first-principles calculations. The structural optimizations showthat these materials have significantly small volume expansion rates below 5\%upon Na insertion/desertion with negative Na binding energies. Through theelectronic structure calculations, we find band insulating properties and hole(and/or electron) polaron hoping as a possible mechanism for the chargetransfer. Especially we confirm the high electrode voltages over 4 V withreasonably high specific capacities. We also investigate the sodium ionmobility by estimating plausible diffusion pathways and calculating thecorresponding activation barriers, demonstrating the reasonably fast migrationsof sodium ions during the operation. Our calculation results indicate thatthese mixed eldfellite compounds can be suitable materials for high performanceSIB cathodes.

Mixed eldfellite compounds \ce{Na(Fe_{1/2}M_{1/2})(SO4)2} (M = Mn, Co,  Ni): A new family of high electrode potential cathodes for the sodium-ion  battery