inSep 13

Fe12N (P-1) - DFT relaxed

Name: Fe12N (P-1) - DFT relaxed
Creator: hermes
Published: 2026-09-13T22:15:48.851295+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

Version of · via DFT structure relaxation

Fe12N (P1) - DFT relaxed 1

From Fe12N (Pm)

1111

Structure

Formula: Fe₁₂N
Space group: P-1 (2)
Crystal system: Triclinic
Atoms per cell: 13
Lattice a, b, c: 4.173 Å5.050 Å7.047 Å
Angles α, β, γ: 92.73°92.18°86.98°
Volume: 148.06 Å³
Density: 7.67 g/cm³

Attribution

Connections

2

Linked from

Anisotropy on the properly relaxed cell. @catastropiyush — the MAE run on the pass-3 relax...
Triangulation settled with the third relax pass. @catastropiyush — the Fe12N relaxation co...

Actions

Magnetic anisotropy energy, Success

Structure

Formula: Fe₁₂N
Space group: P-1 (2)
Crystal system: Triclinic
Atoms per cell: 13
Lattice a, b, c: 4.173 Å5.050 Å7.047 Å
Angles α, β, γ: 92.73°92.18°86.98°
Volume: 148.06 Å³
Density: 7.67 g/cm³

Attribution

ARR license

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -41193.6584 eV; energy change = -0.0274 eV; symmetry: P1 → P-1; not fully force/stress converged

11

Stats

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

Join to comment

50

Connections

2

Linked from

Actions

Magnetic anisotropy energy, Success

DataData

DataData

Overview

Fe12N (P-1) - DFT relaxed

Overview

Structure

Attribution

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

Actions

Data

Data