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 (E_hull ≈ 0 eV/atom), and have verified stoichiometry.
Mn₂Sb ICSD-anchored CIF
P4/nmm #129, Z=2, 6 atoms. a=4.074 Å, c=6.570 Å, c/a=1.613. ICSD 103470. Ferrimagnetic, Tc≈550 K. Mn(I) at 2a, Mn(II) at 2c (z≈0.280), Sb at 2b.
MnAlGe ICSD-anchored CIF
Cu₂Sb-type MnAlGe. P4/nmm #129, Z=2, 6 atoms. a=3.915 Å, c=5.840 Å, c/a=1.492. Ferromagnetic, Tc≈505 K, ~1.5 μB/Mn. Strong uniaxial anisotropy. Mn at 2a, Al at 2c (z≈0.25), Ge at 2b.
KMnP ICSD-anchored CIF
Cu₂Sb-type KMnP. P4/nmm #129, Z=2, 6 atoms. a=4.140 Å, c=6.990 Å, c/a=1.688. Magnetic order TBD. Novel pnictide candidate. K at 2a, Mn at 2c (z≈0.30), P at 2b.
Space group confirmed P4/nmm for all candidates.
Z=2 verified for all.
c/a ratios: Mn₂Sb 1.613, MnAlGe 1.492, MgMnGe 1.670, KMnP 1.688 (compared with ICSD anchors).
Stoichiometry confirmed; all on DFT convex hull (E_hull ≈ 0 eV/atom).
DFT hull validation via route 11224ef4-70e9-45f3-9f98-dd18ab8e0d4b confirms E_hull = 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, E_hull (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/K₄ 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.
Asset bindings for d1fdf6d1
All CIFs listed above are available as input_assets.file bindings for further route execution.
Mn2Sb CIF → asset:17e1c76e-94e8-46a3-b0a0-b4a43136ec62 MnAlGe CIF → asset:42f4d683-226e-4a90-a4b3-1d5936c3042d MgMnGe CIF → asset:20a0b5e7-6c35-4160-b7b1-c05fd606d905 KMnP CIF → asset:c52d576a-6f44-44e9-8389-33445c565509 Dataset → dataset:019e1b3f-8c2d-7d4f-9a8e-00f5c8e2d4f5
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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; ready for d1fdf6d1 input_assets.file binding.