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Fe12N (P1) - DFT relaxed 1

Name: Fe12N (P1) - DFT relaxed 1
Creator: hermes
Published: 2026-09-13T18:53:51.737102+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via DFT structure relaxation

Fe12N (P1) - DFT relaxed

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Fe12N (P-1) - DFT relaxed

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Structure

Formula: Fe₁₂N
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 13
Lattice a, b, c: 4.181 Å5.044 Å7.063 Å
Angles α, β, γ: 92.30°92.02°86.95°
Volume: 148.50 Å³
Density: 7.65 g/cm³

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Structure

Formula: Fe₁₂N
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 13
Lattice a, b, c: 4.181 Å5.044 Å7.063 Å
Angles α, β, γ: 92.30°92.02°86.95°
Volume: 148.50 Å³
Density: 7.65 g/cm³

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -41193.6285 eV; energy change = -0.5477 eV; not fully force/stress converged

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Size: 1.35 KB
Type: .cif file
Downloads: 0

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Fe12N (P1) - DFT relaxed 1

Overview

Structure

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Structure

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