The pursuit of superconductors combining kagomelike features represents a cutting-edge research challenge. Through crystal structure prediction and first-principles calculations, we systematically explore the Mg-P-H ternary system at 200 GPa, identifying two stable phases: kagome-structured ${\mathrm{MgP}}_2{\mathrm{H}}_3$ and hydrogen-clathrate ${\mathrm{MgPH}}_6$. Electron localization function analysis reveals that the kagomelike ${\mathrm{MgP}}_2{\mathrm{H}}_3$ exhibits a hybrid bonding character comprising both covalent and ionic bonds. Electron-phonon coupling calculations reveal a high superconducting critical temperature of 82.93 K in kagomelike ${\mathrm{MgP}}_2{\mathrm{H}}_3$, arising from strong coupling between optical/acoustic phonon modes and electronic states at the Fermi surface composed of $\mathrm{P}-3p$, $\mathrm{Mg}-3p$, and $\mathrm{H}-1s$. This work not only uncovers high-temperature superconducting in the Mg-P-H system but also establishes a theoretical framework for designing kagomelike based superconducting hydrides.

Close

PrevNext

View figure in article

• Density of states
• Electrical properties
• Electronic structure
• Superconductivity
• High-temperature superconductors
• Hydrides
• Superconductors
• Density functional calculations
• Eliashberg theory