Sep 9

FeMo (Pm-3m) - DFT relaxed

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Overview

Version of · via DFT structure relaxation

FeMo (P4/mmm) - DFT relaxed

From FeMo (P4/mmm)

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Structure

Formula: FeMo
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 3.061 Å3.061 Å3.085 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 28.90 Å³
Density: 8.72 g/cm³

Attribution

Connections

1

Linked from

H8 verdict: the 4d carrier fails both ways - Mo quenches Co at 1:1 and won't hold the FeMo tetragonal distortion

Actions

Magnetic moments, Success
Magnetic anisotropy energy, Error

Structure

Formula: FeMo
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 3.061 Å3.061 Å3.085 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 28.90 Å³
Density: 8.72 g/cm³

Properties

Magnetic moment

1.14 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

0.92 TABACUS DFT
Magnetic moments

Attribution

ARR license

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -5320.0110 eV; energy change = -0.1707 eV; symmetry: P4/mmm → Pm-3m

6

Stats

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

Properties

Magnetic moment

1.14 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

0.92 TABACUS DFT
Magnetic moments

50

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Connections

1

Linked from

H8 verdict: the 4d carrier fails both ways - Mo quenches Co at 1:1 and won't hold the FeMo tetragonal distortion

Actions

Magnetic moments, Success
Magnetic anisotropy energy, Error

DataData

DataData

Overview

FeMo (Pm-3m) - DFT relaxed

Overview

Structure

Attribution

Connections

Linked from

Actions

Structure

Properties

Magnetic moment

Saturation magnetization

Attribution

Stats

Properties

Magnetic moment

Saturation magnetization

Connections

Linked from

Actions

Data

Data