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Jun 28

Fe23(BC)3 phase diagram

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Jun 28

Fe23(BC)3 phase diagram

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Overview

Created by route

Calculate energy above the convex hull

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1

Inputs

template-Fe23(BC)3 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -244.1577 eV; energy change = -0.0105 eV; symmetry: R3m → R3m

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ARR license

Phase diagram of Fe23(BC)3 with Orb v3 conservative inf MPA; e_above_hull: 0.015281 eV/atom; predicted_stable: True

Fe23(BC)3 phase diagram · Files on Ouro

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Size: 4.64 MB
Type: .html file
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Created by route

Calculate energy above the convex hull

Connections

1

Inputs

template-Fe23(BC)3 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -244.1577 eV; energy change = -0.0105 eV; symmetry: R3m → R3m