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template-BaMnGe2 2 - relaxed

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Version of · via Relax a crystal structure

template-BaMnGe2 2

55

Structure

Formula: BaMnGe₂
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 8
Lattice a, b, c: 12.780 Å12.780 Å12.780 Å
Angles α, β, γ: 162.14°162.14°25.36°
Volume: 196.28 Å³
Density: 5.71 g/cm³

Attribution

Derived

1

Results

1

BaMnGe2 phase diagram 1.html
Calculate energy above the convex hull

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Included in datasets

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Structure

Formula: BaMnGe₂
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 8
Lattice a, b, c: 12.780 Å12.780 Å12.780 Å
Angles α, β, γ: 162.14°162.14°25.36°
Volume: 196.28 Å³
Density: 5.71 g/cm³

Properties

Curie temperature

148 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.31 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 = -42.3563 eV; energy change = -1.6504 eV; symmetry: I4/mmm → I4/mmm

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Stats

Size: 963 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

148 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.31 TCHGNet
Estimate magnetic moments and Ms from a CIF

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DataData

DataData

Overview

Derived

Results

template-BaMnGe2 2 - 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