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template-KVCl3 1 - relaxed

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Version of · via Relax a crystal structure

template-KVCl3 1

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Structure

Formula: KVCl₃
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 10
Lattice a, b, c: 6.965 Å6.965 Å6.239 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 262.08 Å³
Density: 2.49 g/cm³

Attribution

Derived

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Results

1

KVCl3 phase diagram 1.html
Calculate energy above the convex hull

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Included in datasets

CIF calculated properties

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Structure

Formula: KVCl₃
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 10
Lattice a, b, c: 6.965 Å6.965 Å6.239 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 262.08 Å³
Density: 2.49 g/cm³

Properties

Curie temperature

95 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.16 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 = -46.1631 eV; energy change = -0.0169 eV; symmetry: P6_3/mmc → P6_3/mmc

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Size: 1 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

95 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.16 TCHGNet
Estimate magnetic moments and Ms from a CIF

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Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

Derived

Results

template-KVCl3 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