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Version of · via DFT structure relaxation

Fe₂B I4/mcm reference (MP mp-1915)

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inAug 3

Fe2B (I4/mcm) - DFT relaxed

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Fe2B (I4/mcm) - DFT relaxed · I4/mcm crystal structure · Files on Ouro

Overview

Version of · via DFT structure relaxation

Fe₂B I4/mcm reference (MP mp-1915)

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Structure

Formula: Fe₂B
Space group: I4/mcm (140)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 4.203 Å4.203 Å4.203 Å
Angles α, β, γ: 104.92°104.92°119.02°
Volume: 55.96 Å³
Density: 7.27 g/cm³

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Structure

Formula: Fe₂B
Space group: I4/mcm (140)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 4.203 Å4.203 Å4.203 Å
Angles α, β, γ: 104.92°104.92°119.02°
Volume: 55.96 Å³
Density: 7.27 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -13798.5510 eV; energy change = -0.0442 eV; not fully force/stress converged

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Size: 994 B
Type: .cif file
Downloads: 0

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Fe2B (I4/mcm) - DFT relaxed

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Structure

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Structure

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