Statistical validity of magnetic-site preference trends

Assess the statistical soundness of the inferred preferences of Mn, Cu, Co, Fe, and Cr for the M1 or M2 crystallographic sites in Cu2Sb-type compounds, given the limited size of the calculated dataset.

Background

The calculations indicate that Mn and Cu occupy the M2 site in most cases, whereas Co and Fe, and to a lesser extent Cr, strongly prefer the M1 site; Ga and Ni show no clear preference. These trends are inferred from the relatively small set of compounds examined, and the paper explicitly questions whether the available dataset is large enough to support statistically reliable conclusions about site occupancy preferences.

References

We find that Mn and Cu are in vast majority of cases on the M2 site, whereas Co, Fe, and to a smaller extent also Cr, strongly prefer the M1 site. For Ga and Ni no preference is observed. It is not clear, however, how statistically sound these conclusions are, since the dataset we have is relatively small.

— Ab initio study of magnetic Cu$_2$Sb compounds related to antiferromagnetic CuMnAs  (2609.25955 - Pařízek et al., 22 Sep 2026) in Results, paragraph following Table 1