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Overview

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Jun 28

template-KCrCl3 2 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: KCrCl₃
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 10

Structure

Formula: KCrCl₃
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 10

Lattice a, b, c

6.993 Å, 6.993 Å, 6.993 Å

Angles α, β, γ

60.46°, 60.46°, 60.46°

Volume

244.34 Å³

Density

2.68 g/cm³

Attribution

Connections

3

Inputs

template-KCrCl3 2.cif

Derived assets

KCrCl3 phase diagram.html

Included in datasets

CIF calculated properties

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Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -46.2032 eV; energy change = -0.0136 eV; symmetry: R-3c → R-3c

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template-KCrCl3 2 - relaxed · R-3c crystal structure · Files on Ouro

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

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Created by route

Relax a crystal structure

Connections

3

Inputs

template-KCrCl3 2.cif

Derived assets

KCrCl3 phase diagram.html

Included in datasets

CIF calculated properties

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess

DataData

DataData

Overview

template-KCrCl3 2 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Actions

Stats

Connections

Inputs

Derived assets

Included in datasets

Actions

Data

Data