inJun 29

template-K6FeSe4 - relaxed 1

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-K6FeSe4

66

Structure

Formula: K₆FeSe₄
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 22
Lattice a, b, c: 10.250 Å10.250 Å7.969 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 725.07 Å³
Density: 2.78 g/cm³

Attribution

Connections

2

Included in datasets

Actions

Structure

Formula: K₆FeSe₄
Space group: P6_3mc (186)
Crystal system: Hexagonal
Atoms per cell: 22
Lattice a, b, c: 10.250 Å10.250 Å7.969 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 725.07 Å³
Density: 2.78 g/cm³

Properties

Curie temperature

160 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.12 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 = -78.8534 eV; energy change = -0.1012 eV; symmetry: P6_3mc → P6_3mc

ARR license

6

Stats

Size: 1.47 KB
Type: .cif file
Downloads: 0

Properties

Curie temperature

160 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.12 TCHGNet
Estimate magnetic moments and Ms from a CIF

Join to comment

50

Connections

2

DataData

DataData

Overview

template-K6FeSe4 - relaxed 1

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