inJun 28

template-Cr2CuSe3Br - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-Cr2CuSe3Br

77

Structure

Formula: Cr₂CuSe₃Br
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 7.489 Å7.489 Å7.490 Å
Angles α, β, γ: 60.19°60.19°60.19°
Volume: 298.34 Å³
Density: 5.39 g/cm³

Attribution

Derived

1

Results

1

Cr2CuSe3Br phase diagram.html
Calculate energy above the convex hull

Connections

2

Included in datasets

Actions

Structure

Formula: Cr₂CuSe₃Br
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 7.489 Å7.489 Å7.490 Å
Angles α, β, γ: 60.19°60.19°60.19°
Volume: 298.34 Å³
Density: 5.39 g/cm³

Properties

Curie temperature

192 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.49 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 = -77.4040 eV; energy change = -0.0507 eV; symmetry: R-3m → R-3m

7

Stats

Size: 1.18 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

192 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.49 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

Join to comment

Connections

2

DataData

DataData

Overview

Derived

Results

template-Cr2CuSe3Br - 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