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Version of · via DFT structure relaxation

Fe3W (I4/mmm) - DFT relaxed

From H9 Fe3W D022 primitive CIF

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Fe3W (I4/mmm) - DFT relaxed 1 · I4/mmm crystal structure · Files on Ouro

inSep 11

Fe3W (I4/mmm) - DFT relaxed 1

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Overview

Version of · via DFT structure relaxation

Fe3W (I4/mmm) - DFT relaxed

From H9 Fe3W D022 primitive CIF

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Structure

Formula: Fe₃W
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 4
Lattice a, b, c: 3.526 Å3.526 Å4.853 Å
Angles α, β, γ: 111.30°111.30°90.00°
Volume: 51.77 Å³
Density: 11.27 g/cm³

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Structure

Formula: Fe₃W
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 4
Lattice a, b, c: 3.526 Å3.526 Å4.853 Å
Angles α, β, γ: 111.30°111.30°90.00°
Volume: 51.77 Å³
Density: 11.27 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -12293.4106 eV; energy change = 0.0000 eV; not fully force/stress converged

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Size: 881 B
Type: .cif file
Downloads: 0

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Fe3W (I4/mmm) - DFT relaxed 1

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