Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been discovered in recent years, magnetic electrides have received limited attention, with few investigations into their fundamental physics and practical applications. In this work, 51 magnetic electrides (12 antiferromagnetic, 13 ferromagnetic, and 26 interstitial-magnetic) were identified using high-throughput computational screening methods and the latest Materials Project database. Based on their compositions, these magnetic electrides can be classified as magnetic semiconductors, metals, or half-metals, each with unique topological states and excellent catalytic performance for N2 fixation due to their low work functions and excess electrons. The novel properties of magnetic electrides suggest potential applications in spintronics, topological electronics, electron emission, and as high-performance catalysts. This work marks the beginning of a new era in the identification, investigation, and practical applications of magnetic electrides.

Electrides, in which excess electrons are weakly bounded by lattice interstitial position, are suitable for achieving topological states. The topological properties of electrides give rise to a boost to their...

Real Chern insulators have attracted great interest, but so far, their material realization is limited to nonmagnetic crystals and systems without spin−orbit coupling. Here, we reveal the magnetic real Chern insulator (MRCI) state in a recently synthesized metal−organic framework material Co 3 (HITP) 2 . Its ground state with in-plane ferromagnetic ordering hosts a nontrivial real Chern number, enabled by the C 2z T symmetry and robustness against spin−orbit coupling. Distinct from previous nonmagnetic examples, the topological corner zero modes of MRCIs are spin-polarized. Furthermore, under small tensile strains, the material undergoes a topological phase transition from the MRCI to a magnetic double-Weyl semimetal phase, via a pseudospin-1 critical state. Similar physics can also be found in closely related materials Mn 3 (HITP) 2 and Fe 3 (HITP) 2 , which also exist. Possible experimental detections and implications of an emerging magnetic flat band in the system are discussed.

Topological semimetals with nontrivial band crossing points have attracted widespread interest in recent years. Here, we propose that AB2 (A=Cr, Mo; B=Si, Ge) compounds are topological semimetals that feature a...

Low-capacity anode materials have been limiting the further take-off of lithium-ion batteries (LIBs), and many researchers are relentlessly pursuing breakthroughs in high-capacity anode materials. Therefore, the properties of materials with a high theoretical capacity and the reasons behind them are worthy of further study. Here, based on the first-principles calculation, we systematically investigate the electrochemical properties of the six flat boron sheets with different hexagonal hole densities η (η = 1/4, 1/5, 1/6, 1/7, 1/8, 1/9), including adsorption, diffusion, theoretical capacity, and open-circuit voltage. We find that due to their own structural and electronic properties, the Li atoms tend to be adsorbed on their hexagonal hole sites, which result in the formation of structures of flat boron sheets with more hexagonal holes that have a higher theoretical capacity for lithium. Besides, their theoretical capacities can be calculated using the empirical equation, with the hexagonal hole densities (η). Finally, we obtain their capacities with increasing hexagonal hole density (η), which are 620, 708, 826, 992, 1240, and 1653 mA h g −1 , respectively. Therefore, our results indicate that the porous structure of the anode material is beneficial to improve the storage capacity performance of LIBs.