Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities

Wang, Zhiqi; Gong, Yutong; Evans, Matthew L.; Yan, Yujing; Wang, Shiyao; Miao, Nanxi; Zheng, Ruiheng; Rignanese, Gian-Marco; Wang, Junjie

doi:10.1021/jacs.3c10538

Cited by 7 publications

(5 citation statements)

References 83 publications

(142 reference statements)

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“…The rst proofof-concept of this integration is a recently published dataset of novel electride materials. 139,140 The full list of OPTIMADE databases served by the Materials Cloud can be explored at the endpoint, with a similar list for the Materials Cloud Archive available at . A landing page for both OPTIMADE providers is available at https:// www.materialscloud.org/optimade.…”

Section: Materials Cloudmentioning

confidence: 99%

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Evans,

Bergsma,

Merkys

et al. 2024

Digital Discovery

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Section: Materials Cloudmentioning

confidence: 99%

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Evans,

Bergsma,

Merkys

et al. 2024

Digital Discovery

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“…Based on some recent research, we found that inorganic electrides can also be formed in electroneutral materials as long as there are smaller electronegative cations to form a reasonable size interstitial position, such as Na 3 N [43], Y 2 MgSi 2 [34], etc. We found that pure metal Zr with α-phase possesses potential conditions.…”

Section: Crystal Structure and Electride Properties Of α-Zrmentioning

confidence: 99%

“…Remarkably, in addition to electron-rich electrides, unconventional electron-deficient materials and conventional electrically neutral materials can also be transformed into electrides under high-pressure conditions [31][32][33][34][35], such as electron-deficient-type eletride Ca 5 Pb 3 [33] and high-pressure sodium electride Na [35], etc. However, high-pressure condition brings two challenges for electrides.…”

Section: Introductionmentioning

confidence: 99%

Electride pure α-Zr: interstitial electrons induced type-II nodal line

Jiang,

Meng,

Jin

et al. 2024

J. Phys.: Condens. Matter

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Electrides have attracted significant attention in the fields of physics, materials science, and chemistry due to their distinctive electron properties characterized by weak nuclear binding. In this study, based on first-principles calculations and symmetry analysis, we report that the pure zirconium with alpha-phase (α-Zr) is expected to be the electrically neutral electride with topological nodal loop. Furthermore, the nodal loop located at the kz = 0 plane exhibits a clear drumhead-like surface state. The energy levels of the topological nodal loop can be regulated by applying uniaxial strain, resulting in the topological nodal loop being closer to the Fermi level. Remarkably, the work function of the electride Zr shows a significant anisotropy along the (001), (100), and (110) directions, particularly with a low work function of 3.14 eV along the (110) surface. Therefore, we predict that α-Zr provides a promising platform for future research on topological electrides.

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“…Several screening studies have successfully employed the design principles in seeking known or designing new electrides. [18][19][20][21][22] However, the degree to which these design principles can be relied upon to define an electride in the general sense has recently been called in to question with the emergence of so-called intermetallic electrides, such as La 3 Cu 2 Si 4 , 23 Y 3 Pd 2 , 24 and LaRuSi 25 reported in the literature. If the design principles are not adhered to, what distinguishes an electride from a metal or mixed alloy?…”

Section: Introductionmentioning

confidence: 99%