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template-Ca(FeP)2 - relaxed

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Version of · via Relax a crystal structure

template-Ca(FeP)2

1414

Structure

Formula: CaFe₂P₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 5
Lattice a, b, c: 3.725 Å3.725 Å6.669 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 80.13 Å³
Density: 4.43 g/cm³

Attribution

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Included in datasets

CIF calculated properties

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Structure

Formula: CaFe₂P₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 5
Lattice a, b, c: 3.725 Å3.725 Å6.669 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 80.13 Å³
Density: 4.43 g/cm³

Properties

Curie temperature

309 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.15 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 = -33.1779 eV; energy change = -0.2215 eV; symmetry: P-3m1 → P-3m1

ARR license

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Stats

Size: 833 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

309 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.15 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

1

Included in datasets

CIF calculated properties

DataData

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Overview

template-Ca(FeP)2 - 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