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template-LiMnAs 1 - relaxed

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Version of · via Relax a crystal structure

template-LiMnAs 1

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Structure

Formula: LiMnAs
Space group: P4/nmm (129)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 3.921 Å3.921 Å6.140 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 94.41 Å³
Density: 4.81 g/cm³

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Derived

1

Results

1

LiMnAs phase diagram 1.html
Calculate energy above the convex hull

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Structure

Formula: LiMnAs
Space group: P4/nmm (129)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 3.921 Å3.921 Å6.140 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 94.41 Å³
Density: 4.81 g/cm³

Properties

Curie temperature

201 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.60 TCHGNet
Estimate magnetic moments and Ms from a CIF

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -33.2668 eV; energy change = 0.0000 eV; symmetry: P4/nmm → P4/nmm

14

Stats

Size: 872 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

201 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.60 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Overview

Derived

Results

template-LiMnAs 1 - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Included in datasets

Actions

Structure

Properties

Curie temperature

Saturation magnetization

Attribution

Stats

Properties

Curie temperature

Saturation magnetization

Connections

Included in datasets

Actions

Data

Data