Sep 13

Fe12N (P1) - DFT relaxed

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Overview

Created by route

DFT structure relaxation

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Structure

Formula: Fe₁₂N
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 13

Structure

Formula: Fe₁₂N
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 13

Lattice a, b, c

4.190 Å, 4.994 Å, 7.243 Å

Angles α, β, γ

88.82°, 91.15°, 89.23°

Volume

151.47 Å³

Density

7.50 g/cm³

Attribution

Connections

5

Inputs

Fe12N (Pm)
.cif
Crystalite predicted Fe12N (space group Pm #6, monoclinic)

Derived assets

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

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Magnetic anisotropy energysuccess

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -41193.0997 eV; energy change = -2.1920 eV; symmetry: Pm → P1; not fully force/stress converged

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Size: 1.35 KB
Type: .cif file
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Created by route

DFT structure relaxation

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Connections

5

Inputs

Fe12N (Pm)
.cif
Crystalite predicted Fe12N (space group Pm #6, monoclinic)

Derived assets

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 (P1) - DFT relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Linked from

Available for this file

Recent runs

Stats

Connections

Inputs

Derived assets

Linked from

Available for this file

Recent runs

Data

Data