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Jun 28

Fe2CuS3 phase diagram

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Jun 28

Fe2CuS3 phase diagram

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Overview

Created by route

Calculate energy above the convex hull

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1

Inputs

template-Fe2CuS3 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -34.9741 eV; energy change = -0.2829 eV; symmetry: P3m1 → P3m1

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Fe2CuS3 phase diagram · Files on Ouro

Phase diagram of Fe2CuS3 with Orb v3 conservative inf MPA; e_above_hull: 0.160257 eV/atom; predicted_stable: False

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Size: 4.64 MB
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Created by route

Calculate energy above the convex hull

Connections

1

Inputs

template-Fe2CuS3 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -34.9741 eV; energy change = -0.2829 eV; symmetry: P3m1 → P3m1