inJun 29

template-Li3Fe(NiO3)2 - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-Li3Fe(NiO3)2

77

Structure

Formula: Li₃FeNi₂O₆
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 12
Lattice a, b, c: 2.936 Å2.937 Å14.452 Å
Angles α, β, γ: 90.00°89.98°120.01°
Volume: 107.92 Å³
Density: 4.46 g/cm³

Attribution

Connections

1

Included in datasets

CIF calculated properties

Actions

Structure

Formula: Li₃FeNi₂O₆
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 12
Lattice a, b, c: 2.936 Å2.937 Å14.452 Å
Angles α, β, γ: 90.00°89.98°120.01°
Volume: 107.92 Å³
Density: 4.46 g/cm³

Properties

Curie temperature

170 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.90 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 = -63.5014 eV; energy change = -0.0902 eV; symmetry: P-3m1 → P-3m1

ARR license

7

Stats

Size: 1.1 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

170 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.90 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-Li3Fe(NiO3)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