inJun 28

template-KCrCl3 2 - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-KCrCl3 2

99

Structure

Formula: KCrCl₃
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 10
Lattice a, b, c: 6.993 Å6.993 Å6.993 Å
Angles α, β, γ: 60.46°60.46°60.46°
Volume: 244.34 Å³
Density: 2.68 g/cm³

Attribution

Connections

1

Included in datasets

CIF calculated properties

Actions

Structure

Formula: KCrCl₃
Space group: R-3c (167)
Crystal system: Trigonal
Atoms per cell: 10
Lattice a, b, c: 6.993 Å6.993 Å6.993 Å
Angles α, β, γ: 60.46°60.46°60.46°
Volume: 244.34 Å³
Density: 2.68 g/cm³

Properties

Curie temperature

117 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.38 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 = -46.2032 eV; energy change = -0.0136 eV; symmetry: R-3c → R-3c

ARR license

9

Stats

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

Properties

Curie temperature

117 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.38 TCHGNet
Estimate magnetic moments and Ms from a CIF

Join to comment

50

Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

template-KCrCl3 2 - 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