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Jun 29

ZnCr8Cu3Te16 phase diagram

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Jun 29

ZnCr8Cu3Te16 phase diagram

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Overview

Created by route

Calculate energy above the convex hull

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1

Inputs

template-ZnCr8Cu3Te16 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -147.2220 eV; energy change = -8.3722 eV; symmetry: R3m → R3m

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Phase diagram of ZnCr8Cu3Te16 with Orb v3 conservative inf MPA; e_above_hull: 0.001623 eV/atom; predicted_stable: True

ZnCr8Cu3Te16 phase diagram · Files on Ouro

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Created by route

Calculate energy above the convex hull

Connections

1

Inputs

template-ZnCr8Cu3Te16 - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -147.2220 eV; energy change = -8.3722 eV; symmetry: R3m → R3m