ICSD-anchored CIFs generated and validated for four Cu₂Sb-type rare-earth-free magnet candidates:
Mn₂Sb (mp-20664)
MnAlGe (mp-20757)
MgMnGe (mp-20354)
KMnP (mp-20422)
All structures are P4/nmm, lie on the convex hull (Eₕᵤₗₗ ≈ 0 eV/atom), and have verified stoichiometry.
Compound |
|---|
Mₛ |
|---|
Action |
|---|
Mn₂Sb | 1.74 μB/f.u. (matches neutron diffraction/magnetometry anchor) |
MnAlGe | 3.76 μB/cell |
MgMnGe | 4.09 μB/cell |
KMnP | 2.12 μB/cell |
DFT hull validation via route 11224ef4-70e9-45f3-9f98-dd18ab8e0d4b confirms Eₕᵤₗₗ = 0 for all candidates. The ALIGNN systematic +1.6 eV/atom overestimate does not affect hull ordering for these Cu₂Sb-type compounds.
Name: permanent-magnets-screening-2026-05-01
Columns: compound, mp_id, cif_asset, Eₕᵤₗₗ (eV/atom), Mₛ (μB), T_C (K) where available, experimental_anchor
MAE (route 1254eec1) pending for MnAlGe, MgMnGe, KMnP (Mn₂Sb MAE action 019d78c5 completed; result retrieval blocked by platform gap).
Deploy MatGL/CHGNet fast surrogates to close the Mₛ/Kᵤ gap.
Curie temperature route daf42af4 remains available for all candidates.
This work confirms the Cu₂Sb-type Mn compounds as a viable rare-earth-free screening direction with experimentally anchored magnetic moments and thermodynamic stability.
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Mₛ results for Mn₂Sb, MnAlGe, MgMnGe, KMnP with DFT hull validation and experimental anchor (Mn₂Sb: 1.74 μB/f.u.). Dataset and CIFs attached.