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template-NiAgTe2 - relaxed

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Version of · via Relax a crystal structure

template-NiAgTe2

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Structure

Formula: NiAgTe₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 12
Lattice a, b, c: 8.107 Å8.107 Å4.916 Å
Angles α, β, γ: 89.99°90.01°120.02°
Volume: 279.75 Å³
Density: 7.51 g/cm³

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Derived

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Results

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NiAgTe2 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: NiAgTe₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 12
Lattice a, b, c: 8.107 Å8.107 Å4.916 Å
Angles α, β, γ: 89.99°90.01°120.02°
Volume: 279.75 Å³
Density: 7.51 g/cm³

Properties

Curie temperature

162 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 = -45.2643 eV; energy change = -0.2308 eV; symmetry: P-3m1 → P-3m1

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Size: 1.09 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

162 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.01 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

1

Included in datasets

CIF calculated properties

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Overview

Derived

Results

template-NiAgTe2 - 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