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template-LiNiTe2 - relaxed

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Version of · via Relax a crystal structure

template-LiNiTe2

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Structure

Formula: LiNiTe₂
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 4
Lattice a, b, c: 4.285 Å4.281 Å5.567 Å
Angles α, β, γ: 89.96°89.97°120.05°
Volume: 88.41 Å³
Density: 6.03 g/cm³

Attribution

Derived

1

Results

1

LiNiTe2 phase diagram.html
Calculate energy above the convex hull

Connections

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Included in datasets

CIF calculated properties

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Structure

Formula: LiNiTe₂
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 4
Lattice a, b, c: 4.285 Å4.281 Å5.567 Å
Angles α, β, γ: 89.96°89.97°120.05°
Volume: 88.41 Å³
Density: 6.03 g/cm³

Properties

Curie temperature

186 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.01 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 = -15.3159 eV; energy change = -0.7786 eV; symmetry: P3m1 → P3m1

Properties

Curie temperature

186 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.01 TCHGNet
Estimate magnetic moments and Ms from a CIF

6

Stats

Size: 797 B
Type: .cif file
Downloads: 0

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Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

Derived

Results

template-LiNiTe2 - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Included in datasets

Actions

Structure

Properties

Curie temperature

Saturation magnetization

Attribution

Properties

Curie temperature

Saturation magnetization

Stats

Connections

Included in datasets

Actions

Data

Data