inJun 28

template-NaMnCl3 - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-NaMnCl3

88

Structure

Formula: NaMnCl₃
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 10
Lattice a, b, c: 7.333 Å7.333 Å7.333 Å
Angles α, β, γ: 53.94°53.94°53.94°
Volume: 239.33 Å³
Density: 2.56 g/cm³

Attribution

Connections

3

Included in datasets

Actions

Structure

Formula: NaMnCl₃
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 10
Lattice a, b, c: 7.333 Å7.333 Å7.333 Å
Angles α, β, γ: 53.94°53.94°53.94°
Volume: 239.33 Å³
Density: 2.56 g/cm³

Properties

Curie temperature

169 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.43 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 = -45.7329 eV; energy change = -0.0256 eV; symmetry: R-3 → R-3

ARR license

8

Stats

Size: 1.01 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

169 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.43 TCHGNet
Estimate magnetic moments and Ms from a CIF

Join to comment

50

Connections

3

DataData

DataData

Overview

template-NaMnCl3 - 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