I4_1/a is identified as the most plausible structure for yttrium's dfcc phase at high pressure, with Ibam as a close competitor based on dynamical stability, enthalpy ordering, and Rietveld fit to XRD data.
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Search for high-pressure phases of yttrium via a data assimilation approach
I4_1/a is identified as the most plausible structure for yttrium's dfcc phase at high pressure, with Ibam as a close competitor based on dynamical stability, enthalpy ordering, and Rietveld fit to XRD data.