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template-Li3TiNi3O8 - relaxed

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Version of · via Relax a crystal structure

template-Li3TiNi3O8

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Structure

Formula: Li₃TiNi₃O₈
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 30
Lattice a, b, c: 5.818 Å5.819 Å9.429 Å
Angles α, β, γ: 90.00°90.00°120.01°
Volume: 276.43 Å³
Density: 4.48 g/cm³

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Structure

Formula: Li₃TiNi₃O₈
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 30
Lattice a, b, c: 5.818 Å5.819 Å9.429 Å
Angles α, β, γ: 90.00°90.00°120.01°
Volume: 276.43 Å³
Density: 4.48 g/cm³

Properties

Curie temperature

195 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.48 TCHGNet
Estimate magnetic moments and Ms from a CIF

Attribution

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -170.0631 eV; energy change = -0.4861 eV; symmetry: P6_3mc → P6_3mc

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Size: 1.79 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

195 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.48 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Overview

template-Li3TiNi3O8 - relaxed

Overview

Structure

Attribution

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