Abundant Lattice Instability in Kagome Metal ScV_{6}Sn_{6}.

Kagome materials are emerging platforms for studying charge and spin orders. In this Letter, we have revealed a rich lattice instability in a Z_{2} kagome metal ScV_{6}Sn_{6} by first-principles calculations. Beyond verifying the sqrt[3]×sqrt[3]×3 charge density wave (CDW) order observed by the recent experiment, we further identified three more possible CDW structures, i.e., sqrt[3]×sqrt[3]×2 CDW with P6/mmm symmetry, 2×2×2 CDW with Immm symmetry, and 2×2×2 CDW with P6/mmm symmetry. The former two are more energetically favored than the sqrt[3]×sqrt[3]×3 phase, while the third one is comparable in energy. These CDW distortions involve mainly out-of-plane motions of Sc and Sn atoms, while V atoms constituting the kagome net are almost unchanged. We attribute the lattice instability to the smallness of Sc atomic radius. In contrast, such instability disappears in its sister compounds RV_{6}Sn_{6} (R is Y, or a rare-earth element), which exhibit quite similar electronic band structures to the Sc compound, because R has a larger atomic radius. Our work indicates that ScV_{6}Sn_{6} might exhibit varied CDW phases in different experimental conditions and provides insights to explore rich charge orders in kagome materials.