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Ba3FeRu2O9 phase diagram · Files on Ouro

Jun 28

Ba3FeRu2O9 phase diagram

Overview

Attribution

Phase diagram of Ba3FeRu2O9 with Orb v3 conservative inf MPA; e_above_hull: 0.013914 eV/atom; predicted_stable: True

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Size: 4.68 MB
Type: .html file
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Created by route

Calculate energy above the convex hull

Connections

1

Inputs

template-Ba3FeRu2O9 1 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -204.4706 eV; energy change = -0.0092 eV; symmetry: P63mc → P63mc