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MnAl (P4/mmm) - DFT relaxed

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Version of · via DFT structure relaxation

H14 MnAl L1_0 P4/mmm mp-771 CIF

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MnAl magnetic moments

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Structure

Formula: MnAl
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 2
Lattice a, b, c: 2.753 Å2.753 Å3.709 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 28.11 Å³
Density: 4.84 g/cm³

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Structure

Formula: MnAl
Space group: P4/mmm (123)
Crystal system: Tetragonal
Atoms per cell: 2
Lattice a, b, c: 2.753 Å2.753 Å3.709 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 28.11 Å³
Density: 4.84 g/cm³

Properties

Attribution

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -3025.7145 eV; energy change = -0.0545 eV

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Stats

Size: 770 B
Type: .cif file
Downloads: 1

Properties

Curie temperature

424 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Magnetic moment

1.31 μB/atomABACUS DFT
Magnetic moments

Saturation magnetization

1.08 TABACUS DFT
Magnetic moments

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Overview

MnAl (P4/mmm) - DFT relaxed

Overview

Structure

Attribution

Connections

Linked from

Actions

Structure

Properties

Curie temperature

Magnetic moment

Saturation magnetization

Attribution

Stats

Properties

Curie temperature

Magnetic moment

Saturation magnetization

Connections

Linked from

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Data

Data