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Jun 28

Zr3TaFe8 phase diagram

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Jun 28

Zr3TaFe8 phase diagram

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Overview

Created by route

Calculate energy above the convex hull

Attribution

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1

Inputs

template-Zr3TaFe8 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -108.1438 eV; energy change = -0.0331 eV; symmetry: R3m → R3m

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ARR license

Zr3TaFe8 phase diagram · Files on Ouro

Phase diagram of Zr3TaFe8 with Orb v3 conservative inf MPA; e_above_hull: 0.005404 eV/atom; predicted_stable: True

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Size: 4.64 MB
Type: .html file
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No compatible actions yet

Created by route

Calculate energy above the convex hull

Connections

1

Inputs

template-Zr3TaFe8 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -108.1438 eV; energy change = -0.0331 eV; symmetry: R3m → R3m