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template-CaVO2 - relaxed

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Version of · via Relax a crystal structure

template-CaVO2

88

Structure

Formula: CaVO₂
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 16
Lattice a, b, c: 3.108 Å8.299 Å8.328 Å
Angles α, β, γ: 90.99°79.24°100.79°
Volume: 207.28 Å³
Density: 3.94 g/cm³

Attribution

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CIF calculated properties

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Structure

Formula: CaVO₂
Space group: I4/m (87)
Crystal system: Tetragonal
Atoms per cell: 16
Lattice a, b, c: 3.108 Å8.299 Å8.328 Å
Angles α, β, γ: 90.99°79.24°100.79°
Volume: 207.28 Å³
Density: 3.94 g/cm³

Properties

Curie temperature

88 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.53 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 = -111.3393 eV; energy change = -0.0719 eV; symmetry: I4/m → I4/m

ARR license

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Size: 1.22 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

88 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.53 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

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Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

template-CaVO2 - 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