Sep 9

FePt (P4/mmm) - DFT relaxed

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Overview

Version of · via DFT structure relaxation

FIX-FEPT-L10 L1_0 FePt primitive control CIF

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Structure

Formula: FePt
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 2
Lattice a, b, c: 2.759 Å2.759 Å3.756 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 28.59 Å³
Density: 14.58 g/cm³

Attribution

Connections

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Actions

Magnetic anisotropy energy, Success
Magnetic moments, Success

Structure

Formula: FePt
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 2
Lattice a, b, c: 2.759 Å2.759 Å3.756 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 28.59 Å³
Density: 14.58 g/cm³

Properties

Magnetic moment

1.74 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

1.42 TABACUS DFT
Magnetic moments

Attribution

ARR license

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -6972.4474 eV; energy change = -0.0307 eV

6

Stats

Size: 770 B
Type: .cif file
Downloads: 0

Properties

Magnetic moment

1.74 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

1.42 TABACUS DFT
Magnetic moments

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Connections

3

Included in datasets

Relax-to-anisotropy conformance results (bcc Fe + L1_0 FePt fixtures)

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Classification: CONDITIONALLY COMPATIBLE. The full relax -> signed-moments -> MAE chain ra...

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Establish a trustworthy relax-to-anisotropy contract

Actions

Magnetic anisotropy energy, Success
Magnetic moments, Success

DataData

DataData

Overview

FePt (P4/mmm) - DFT relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Linked from

Completed assets

Actions

Structure

Properties

Magnetic moment

Saturation magnetization

Attribution

Stats

Properties

Magnetic moment

Saturation magnetization

Connections

Included in datasets

Linked from

Completed assets

Actions

Data

Data