inJun 30

template-LiMn2O3F 1 - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-LiMn2O3F 1

66

Structure

Formula: LiMn₂O₃F
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 5.991 Å5.991 Å5.991 Å
Angles α, β, γ: 61.73°61.73°61.73°
Volume: 157.97 Å³
Density: 3.86 g/cm³

Attribution

Derived

1

Results

1

LiMn2O3F phase diagram 1.html
Calculate energy above the convex hull

Connections

2

Included in datasets

Actions

Structure

Formula: LiMn₂O₃F
Space group: R-3m (166)
Crystal system: Trigonal
Atoms per cell: 14
Lattice a, b, c: 5.991 Å5.991 Å5.991 Å
Angles α, β, γ: 61.73°61.73°61.73°
Volume: 157.97 Å³
Density: 3.86 g/cm³

Properties

Curie temperature

89 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.20 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 = -94.2997 eV; energy change = -0.0016 eV; symmetry: R-3m → R-3m

6

Stats

Size: 1.16 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

89 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

1.20 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

Join to comment

Connections

2

DataData

DataData

Overview

Derived

Results

template-LiMn2O3F 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