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Mn31Al32Cu phase diagram · Files on Ouro

Sep 10

Mn31Al32Cu phase diagram

Created by route

Calculate energy above the convex hull

1

tau_MnAl_Cu_onMn_4x4x2.cif
.cif
L10 tau-MnAl 4x4x2 supercell (64 atoms), 1 Cu substituted on a Mn site (~1.56 at.% Cu, approximating the Ramirez/Echeverri Heliyon e42952 Mn-site series x=2.0-2.5). Built from validated tauMnAlpure4x4x2 (P4/mmm parent, min contact 2.666 A); ordered occupancies.

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Phase diagram of Mn31Al32Cu with Orb v3 conservative inf MPA; e_above_hull: 0.010881 eV/atom; predicted_stable: True

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Created by route

Calculate energy above the convex hull

1

tau_MnAl_Cu_onMn_4x4x2.cif
.cif
L10 tau-MnAl 4x4x2 supercell (64 atoms), 1 Cu substituted on a Mn site (~1.56 at.% Cu, approximating the Ramirez/Echeverri Heliyon e42952 Mn-site series x=2.0-2.5). Built from validated tauMnAlpure4x4x2 (P4/mmm parent, min contact 2.666 A); ordered occupancies.