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MnBi (P6_3/mmc) - relaxed

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Overview

Version of · via Relax a crystal structure

MnBi (P6_3/mmc)

3131

Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4
Lattice a, b, c: 4.320 Å4.320 Å5.745 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 92.84 Å³
Density: 9.44 g/cm³

Attribution

Derived

2

Results

2

MnBi phase diagram 2.html
Calculate energy above the convex hull
MnBi (P6_3/mmc) - relaxed - phonon dispersionImage
Calculate phonon dispersion and band structure

Connections

1

Referenced by

MAE Testing the Treequest Search

Actions

Structure

Formula: MnBi
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 4
Lattice a, b, c: 4.320 Å4.320 Å5.745 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 92.84 Å³
Density: 9.44 g/cm³

Properties

Curie temperature

546 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.89 TCHGNet
Estimate magnetic moments and Ms from a CIF

Attribution

ARR license

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -25.2515 eV; energy change = 0.0000 eV; symmetry: P6_3/mmc → P6_3/mmc

31

Stats

Size: 1.16 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

546 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.89 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

1

Referenced by

MAE Testing the Treequest Search

DataData

DataData

Overview

Derived

Results

MnBi (P6_3/mmc) - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Referenced by

Actions

Structure

Properties

Curie temperature

Saturation magnetization

Attribution

Stats

Properties

Curie temperature

Saturation magnetization

Connections

Referenced by

Actions

Data

Data