Table 1 Calculated properties of the 22 magnetic HAs found among all possible intermetallics.

The table lists the unit cell volume of the F4¯3m cell, the c/a ratio for tetragonal cells (a), the Mn-Mn distance for Mn-containing alloys (dMn-Mn), the magnetic moment per formula unit (m), the spin polarization at the Fermi level (PF), the enthalpy of formation (ΔH), the entropic temperature (TS), and the magnetic ordering temperature (TC). Note that TC is evaluated only for Co2YZ and X2MnZ compounds for which a sufficiently large number of experimental data are available for other chemical compositions. In the case of Mn2YZ compounds, we report the magnetic moment of the ground state and, in brackets, that of the ferromagnetic solution. The last column provides a more stringent criterion of stability. Δ30 = Y if the given compound has an enthalpy within 30 meV/atom from that of its most favorable balanced decomposition (potentially decomposable), and Δ30 = N if this enthalpy is >30 meV/atom lower (robust). f.u., formula unit.

AlloyV3)c/aa (Å)dMn-Mn (Å)mB/f.u.)PFΔH (eV/atom)TS (K)TC (K)Δ30
Mn2PtRh58.566.163.080.00 (9.05)0.00 (0.86)−0.293247N
Mn2PtCo54.286.003.001.13 (9.04)0.00 (0.86)−0.171918Y
Mn2PtPd60.756.243.120.00 (8.86)0.00 (0.38)−0.293218N
Mn2PtV55.736.063.034.87 (4.87)0.67−0.303353Y
Mn2CoCr47.195.732.874.84 (4.84)0.02−0.05529N
Co2MnTi49.685.844.920.58−0.283122940N
Co2VZn46.875.731.010.93−0.151653228Y
Co2NbZn*51.871.05.91.000.95−0.182034212Y
Co2NbZn51.521.155.630.00.0−0.2020340Y
Co2TaZn*51.801.05.920.980.63−0.222502125N
Co2TaZn51.551.125.700.00.0−0.2325020N
Rh2MnTi58.086.154.354.800.51−0.586500417Y
Rh2MnZr64.506.374.504.750.34−0.586518338Y
Rh2MnHf63.226.324.474.740.34−0.677474364Y
Rh2MnSc61.626.274.434.310.77−0.637031429N
Rh2MnZn54.956.034.273.370.63−0.313444372Y
Pd2MnAu*64.211.06.364.494.600.06−0.202203853Y
Pd2MnAu63.501.355.754.074.280.28−0.332203331Y
Pd2MnCu57.636.134.344.530.06−0.222492415Y
Pd2MnZn*58.881.06.174.374.330.38−0.394399894Y
Pd2MnZn58.741.185.844.134.220.16−0.474399402Y
Pt2MnZn*59.231.06.194.374.340.34−0.455035694Y
Pt2MnZn58.951.225.794.104.130.02−0.655035381Y
Ru2MnNb59.646.204.394.070.85−0.192068276Y
Ru2MnTa59.726.204.394.060.86−0.262912305N
Ru2MnV54.386.014.254.000.71−0.161832342Y
Rh2FeZn54.606.024.240.49−0.283150N

*Not stable against tetragonal distortion (Co2NbZn and Co2TaZn become diamagnetic after distortion).