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A very large thermoelectric figure of merit ZT = 6 at 380 K has recently beenreported in Fe$_2$V$_{0.8}$W$_{0.2}$Al under thin-film form (Hinterleitner etal., Nature 576 (2019) 85). Under this form, Fe$_2$V$_{0.8}$W$_{0.2}$Alexperimentally crystallizes in a disordered A2 crystal structure, differentfrom its bulk-form structure (L21). First principles calculations of theelectronic structure performed in A2-Fe$_2$V$_{0.8}$W$_{0.2}$Al supercellsgenerated by the Special Quasi-random Structure (SQS) method are thus reportedhere. These calculations unambiguously indicate thatA2-Fe$_2$V$_{0.8}$W$_{0.2}$Al is a ferromagnetic metal at 0 K, displaying asmall Seebeck coefficient at 400 K (< 30 microV/K). The present resultscontradict the scenario of the occurrence of a deep pseudo-gap at the Fermilevel, previously invoked to justify ZT = 6 in Fe$_2$V$_{0.8}$W$_{0.2}$Al thinfilms.

On the structure and electronic properties of Fe$_2$V$_{0.8}$W$_{0.2}$Al thin films