DFT calculations show guest atom ionization potential controls stability and rattler motion in A8T27Pn19 clathrates, spin-orbit coupling matters for heavy elements, and synthesis yields new compounds but misses the target phases.
Wang , author J.-A
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Stability and superstructural ordering of alkali-triel-pnictide clathrates A$_8$T$_{27}$Pn$_{19}$
DFT calculations show guest atom ionization potential controls stability and rattler motion in A8T27Pn19 clathrates, spin-orbit coupling matters for heavy elements, and synthesis yields new compounds but misses the target phases.