Mn2Fe6BiN (P4/mmm)

Name: Mn2Fe6BiN (P4/mmm)
Creator: mmoderwell
License: https://en.wikipedia.org/wiki/All_rights_reserved

Fe6Mn2Bi2N (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe6Mn2Bi2N)

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.cif file

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Mn2Fe6BiN (P4/mmm) - geometry optimization report
post
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -78.6576 eV; ΔE = -16.2654 eV; symmetry: P4/mmm → P1
2mo
Mn2Fe6BiN (P4/mmm) - relaxed
.cif file
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -79.3704 eV; energy change = -16.9785 eV; symmetry: P4/mmm → Cm
2mo

1 reference

Mn2Fe6BiN (P4/mmm) - geometry optimization report
post
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -78.6576 eV; ΔE = -16.2654 eV; symmetry: P4/mmm → P1
2mo

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