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MnBi phase diagram 3 · Files on Ouro

Sep 12

MnBi phase diagram 3

Created by route

Calculate energy above the convex hull

1

MnBi (P6_3/mmc) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.3417 eV; energy change = -0.0102 eV

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Phase diagram of MnBi with Orb v3 conservative inf MPA; e_above_hull: 0.208630 eV/atom; predicted_stable: False

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1

MnBi (P6_3/mmc) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.3417 eV; energy change = -0.0102 eV

Created by route

Calculate energy above the convex hull