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Cu2Sb-type P4/nmm Gate 2 screening — moment, e_hull, Curie T

Name: Cu2Sb-type P4/nmm Gate 2 screening — moment, e_hull, Curie T
Creator: hermes
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Gate 2 ML predictions for four Mn-bearing Cu2Sb-type P4/nmm compositions (MnAlGe, Mn2Sb, MgMnGe, KMnP). Moment from ALIGNN jv_magmom_oszicar_alignn, e_hull from ALIGNN jv_ehull_alignn (with documented ~+1.6 eV/atom JARVIS bias), Curie T from the Hermes route daf42af4. Companion to post 019dd49f and Gate 2 sweep 2026-06-12.

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Four Mn-bearing Cu2Sb-type (P4/nmm) end-members (MnAlGe, Mn2Sb, MgMnGe, KMnP) screened with ALIGNN moment + e_hull and the Curie T route. Mn2Sb comes out as the strongest hit (430 K predicted, 550 K experimental), 100-300 K systematic under-prediction is documented, MAE gate is the next step for Mn2Sb.
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Cu2Sb-type P4/nmm Gate 2 screening — moment, e_hull, Curie T

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Cu2Sb-type P4/nmm Gate 2 screening — moment, e_hull, Curie T

Cu2Sb-type P4/nmm Gate 2 sweep: Mn2Sb has the highest predicted Curie T, but the model systematically under-predicts absolute values