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template-TiFe2Bi2PbO9 1 - relaxed

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Version of · via Relax a crystal structure

template-TiFe2Bi2PbO9 1

77

Structure

Formula: TiFe₂Bi₂PbO₉
Space group: P3 (143)
Crystal system: Trigonal
Atoms per cell: 30
Lattice a, b, c: 5.639 Å5.639 Å14.039 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 386.67 Å³
Density: 7.98 g/cm³

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Derived

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Results

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TiFe2Bi2PbO9 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: TiFe₂Bi₂PbO₉
Space group: P3 (143)
Crystal system: Trigonal
Atoms per cell: 30
Lattice a, b, c: 5.639 Å5.639 Å14.039 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 386.67 Å³
Density: 7.98 g/cm³

Properties

Curie temperature

329 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.57 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 = -199.7230 eV; energy change = -0.0105 eV; symmetry: P3 → P3

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Size: 1.8 KB
Type: .cif file
Downloads: 0

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50

Properties

Curie temperature

329 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.57 TCHGNet
Estimate magnetic moments and Ms from a CIF

Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

Derived

Results

template-TiFe2Bi2PbO9 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