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template-Li2Cr3SbO8 - relaxed

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Version of · via Relax a crystal structure

template-Li2Cr3SbO8

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Structure

Formula: Li₂Cr₃SbO₈
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 5.960 Å5.960 Å9.677 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 297.74 Å³
Density: 4.68 g/cm³

Attribution

Derived

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Results

1

Li2Cr3SbO8 phase diagram.html
Calculate energy above the convex hull

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Included in datasets

CIF calculated properties

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Structure

Formula: Li₂Cr₃SbO₈
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 5.960 Å5.960 Å9.677 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 297.74 Å³
Density: 4.68 g/cm³

Properties

Curie temperature

137 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.71 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 = -194.6140 eV; energy change = -0.7262 eV; symmetry: P6_3mc → P6_3mc

2

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Size: 1.71 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

137 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.71 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

1

Included in datasets

CIF calculated properties

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Overview

Derived

Results

template-Li2Cr3SbO8 - 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