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By means of the first-principles calculations, we have studied in details thestructural, elastic and electronic properties of the new tetragonalCaBe2Ge2-type 5.2K superconductor SrPt2As2 in comparison with two hypotheticalSrPt2As2 polymorphs with ThCr2Si2-type structures which differ by atomicconfigurations of [Pt2As2] (or [Pt2As2]) blocks. We have found thatCaBe2Ge2-type SrPt2As2 is a quite unique system with complicated 2D-3Dcharacter of near-Fermi bands, and the "intermediate" type of the Fermisurface, which consists of electronic pockets having cylinder-like (2D)topology (typical for 122 FeAs phases) together with 3D-like electronic andhole pockets, which are characteristic for ThCr2Si2-like iron-free low-Tcsuperconductors. Our analysis reveals that against ThCr2Si2-like 122 phases,the other features for CaBe2Ge2-like SrPt2As2 are: (1). The essentialdifferences of contributions of states from [Pt2As2] and [Pt2As2] blocks intonear-Fermi region when the conduction is expected to be anisotropic andhappening mainly in [Pt2As2] blocks; (2). The formation of the 3D system ofstrong covalent Pt-As bonds (inside and between of [Pt2As2]/[As2Pt2] blocks)which is responsible for enhanced stability of this polymorph, and (3). theessential charge anisotropy between the adjacent [Pt2As2] and [As2Pt2] blocks.We have predicted also that CaBe2Ge2-like SrPt2As2 is mechanically stable,relatively soft material with high compressibility and will behave in a ductilemanner. On the contrary the ThCr2Si2-type SrPt2As2 polymorphs which containonly [Pt2As2] or [As2Pt2] blocks, are less stable, their Fermi surfaces adopt amulti-sheet three-dimensional type - similar to ThCr2Si2-like iron-free 122phases, and these polymorphs will be ductile materials with high elasticanisotropy.

Electronic band structure, Fermi surface and elastic properties of  polymorphs of new 5.2K iron-free superconductor SrPt2As2 from first  principles calculations