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template-Ni2PO5 - relaxed 1

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Version of · via Relax a crystal structure

template-Ni2PO5

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Structure

Formula: Ni₂PO₅
Space group: I4_1/amd (141)
Crystal system: Tetragonal
Atoms per cell: 16
Lattice a, b, c: 5.369 Å7.121 Å5.369 Å
Angles α, β, γ: 67.83°90.02°112.18°
Volume: 173.60 Å³
Density: 4.37 g/cm³

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Structure

Formula: Ni₂PO₅
Space group: I4_1/amd (141)
Crystal system: Tetragonal
Atoms per cell: 16
Lattice a, b, c: 5.369 Å7.121 Å5.369 Å
Angles α, β, γ: 67.83°90.02°112.18°
Volume: 173.60 Å³
Density: 4.37 g/cm³

Properties

Curie temperature

91 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.52 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 = -95.4507 eV; energy change = 0.0000 eV; symmetry: I4_1/amd → I4_1/amd

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Size: 1.23 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

91 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.52 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Overview

template-Ni2PO5 - relaxed 1

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