inJun 28

template-Li3Fe2F9 - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-Li3Fe2F9

77

Structure

Formula: Li₃Fe₂F₉
Space group: P-62c (190)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 5.150 Å5.150 Å14.674 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 337.07 Å³
Density: 2.99 g/cm³

Attribution

Connections

1

Included in datasets

CIF calculated properties

Actions

Structure

Formula: Li₃Fe₂F₉
Space group: P-62c (190)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 5.150 Å5.150 Å14.674 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 337.07 Å³
Density: 2.99 g/cm³

Properties

Curie temperature

93 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.69 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 = -141.2274 eV; energy change = -0.1499 eV; symmetry: P-62c → P-62c

ARR license

7

Stats

Size: 1.71 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

93 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.69 TCHGNet
Estimate magnetic moments and Ms from a CIF

50

Join to comment

Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

template-Li3Fe2F9 - 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