Separate the effects of electron count and layer stacking on thermodynamic stability

Determine the individual contributions of electron-count changes and alternative layer-stacking arrangements to the thermodynamic stability of AT6X4, AT6X5, and AT6X6 compounds, particularly to the stabilization of AFe6Ge5 compositions.

Background

The paper identifies a systematic stability ordering in composition-matched compounds, with AT6X6 generally more stable than AT6X5 and AT6X4. However, changing the stoichiometry from X6 to X5 or X4 simultaneously changes both the electron count and the layer-stacking geometry. The calculations therefore do not isolate which of these factors drives the observed stability trends.

Resolving these contributions could clarify why AFe6Ge5 compounds occupy an intermediate stability regime and could guide electron-count tuning or the design of alternative stacking arrangements to improve their stability.

References

Because electron count and layer stacking change simultaneously, their individual roles remain unresolved, while electron-count tuning and alternative stacking arrangements offer possible routes to stabilize AFe6Ge5.

— High-throughput identification of ferromagnetic Kagome candidates in the AT6X4 and AT6X5 families  (2608.22666 - Chen et al., 24 Aug 2026) in Section III.1, Stability analysis; Section IV, Conclusions