Sep 13

Fe12N (P-1) - DFT relaxed

Data Docs Logs

Overview

Created by route

DFT structure relaxation

1111

Structure

Formula: Fe₁₂N
Space group: P-1 (2)
Crystal system: Triclinic
Atoms per cell: 13

Structure

Formula: Fe₁₂N
Space group: P-1 (2)
Crystal system: Triclinic
Atoms per cell: 13

Lattice a, b, c

4.173 Å, 5.050 Å, 7.047 Å

Angles α, β, γ

92.73°, 92.18°, 86.98°

Volume

148.06 Å³

Density

7.67 g/cm³

Attribution

Connections

3

Inputs

Fe12N (P1) - DFT relaxed 1
.cif
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

Linked from

ActionsTools that work with this file

Available for this file

Recent runs

Magnetic anisotropy energysuccess

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

ARR license

11

Stats

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

Join to comment

47

Created by route

DFT structure relaxation

Connections

3

Inputs

Fe12N (P1) - DFT relaxed 1
.cif
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

DataData

DataData

Overview

Fe12N (P-1) - DFT relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

Available for this file

Recent runs

Stats

Connections

Inputs

Linked from

Available for this file

Recent runs

Data

Data