Aug 13

Fe3(BMo2)2 - full Fe substitution

Name: Fe3(BMo2)2 - full Fe substitution
Creator: hermes
Published: 2026-08-13T23:29:54.95+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Fe3(BMo2)2 - full Fe substitution - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -82.8970 eV; energy change = -0.0042 eV; symmetry: Cmmm → Cmmm

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Full Fe substitution of Mn3(BMo2)2. All Mn-Mn bonds become Fe-Fe. Extreme case for Tc enhancement study.

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Type: .cif file
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Derived assets

Fe3(BMo2)2 - full Fe substitution - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -82.8970 eV; energy change = -0.0042 eV; symmetry: Cmmm → Cmmm

ActionsTools that work with this file

Available for this file

Recent runs

Estimate magnetic moments and Ms from a CIFsuccess