Hello everyone,
Our team runs an automated pipeline combining structure generation with Quantum ESPRESSO and EPW to screen high-pressure hydride derivatives.
In our latest batch (Run 35), the system converged on a modified Lanthanoid-Hydride (LaH10) geometry that exhibited a highly unusual “tight-cage” formation. The structural relaxation suggests stability at much lower pressures than standard LaH10, but what caught our attention was the resulting massive electron-phonon coupling constant (lambda = 46.84).
Based on the EPW output, the calculated critical temperature sits around Tc = 60.30 K with an estimated Hc = 45.4 T. While it falls short of our ambient-temperature goals, the lambda-value and the magnetic field resilience seem anomalous enough to warrant a deeper look.
We are computational engineers, not wet-lab synthetic chemists, so we want to subject these logs to rigorous peer review. We might be looking at a soft-mode collapse or an artifact in the acoustic branches that the pipeline missed.
We have fully open-sourced the entire 850 MB raw DFT/EPW workspace (.mmn, decay.dynmat, phonon-scf.log, epw-main.log, etc.), along with the pipeline’s metadata. You can find the extracted matrices and the repository here: https://github.com/n57d30top/hydride-superconductor-Tc-60.30-K-45.46-Tesla
We would greatly appreciate it if anyone with deep EPW/phonon expertise could pull the .workspace tarball and tell us if this structure holds physical merit, or where the simulation might be overly optimistic.
If the geometry is indeed viable, we are open to collaborating with any Diamond Anvil Cell (DAC) group interested in physically synthesizing this specific cage structure.
Thank you for your time and expertise, Thomas