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template-CdNiS2 1 - relaxed

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Version of · via Relax a crystal structure

template-CdNiS2 1

55

Structure

Formula: CdNiS₂
Space group: R3m (160)
Crystal system: Trigonal
Atoms per cell: 4
Lattice a, b, c: 6.787 Å6.788 Å6.787 Å
Angles α, β, γ: 32.91°32.91°32.91°
Volume: 82.12 Å³
Density: 4.76 g/cm³

Attribution

Derived

1

Results

1

CdNiS2 phase diagram 1.html
Calculate energy above the convex hull

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Included in datasets

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Structure

Formula: CdNiS₂
Space group: R3m (160)
Crystal system: Trigonal
Atoms per cell: 4
Lattice a, b, c: 6.787 Å6.788 Å6.787 Å
Angles α, β, γ: 32.91°32.91°32.91°
Volume: 82.12 Å³
Density: 4.76 g/cm³

Properties

Curie temperature

194 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 = -16.2208 eV; energy change = -0.1728 eV; symmetry: R3m → R3m

5

Stats

Size: 787 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

194 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.01 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

2

DataData

DataData

Overview

Derived

Results

template-CdNiS2 1 - 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