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Fe5BiB (P4/mmm) 1 - relaxed

Name: Fe5BiB (P4/mmm) 1 - relaxed
Creator: mmoderwell
License: https://en.wikipedia.org/wiki/All_rights_reserved

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -50.6538 eV; energy change = -0.8670 eV; symmetry: P4/mmm → P4/mmm

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912.00 B

.cif file

1 input asset

.cif file
Fe5BiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
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2 derivative assets

.html file
Phase diagram of Fe5BiB; e_above_hull: 0.437174 eV/atom; predicted_stable: False
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Image file
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.74 THz
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