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. 2022 Dec 27;10(6):2205940. doi: 10.1002/advs.202205940

Figure 1.

Figure 1

a) Crystal structure of electride C12A7:4e−. The cage structure is shown in the lower corner. b) The ELF of electride C12A7:4e− with the isosurface values set as 0.65. The lower corner of (b) shows the confined electrons inside the cage. c) Bulk and (001) surface Brillouin zone of electride C12A7:4e− with high symmetry points indicated. d) Band structure and PDOSs of electride C12A7:4e−. The band crossings at the H and P points are denoted as P1 and P2. “Inter.” denotes the interstitial electrons. e) The PED in the energy region of ±0.02 eV around P1 and P2. The isosurface value is chosen as 0.005 Bohr−3.