inJun 30

template-Nb2FeSe4 2 - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-Nb2FeSe4 2

77

Structure

Formula: Nb₂FeSe₄
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 7.269 Å7.269 Å12.539 Å
Angles α, β, γ: 90.00°89.99°119.98°
Volume: 573.86 Å³
Density: 6.45 g/cm³

Attribution

Derived

1

Results

1

Nb2FeSe4 phase diagram 2.html
Calculate energy above the convex hull

Connections

1

Included in datasets

CIF calculated properties

Actions

Structure

Formula: Nb₂FeSe₄
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 28
Lattice a, b, c: 7.269 Å7.269 Å12.539 Å
Angles α, β, γ: 90.00°89.99°119.98°
Volume: 573.86 Å³
Density: 6.45 g/cm³

Properties

Curie temperature

86 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.13 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 = -184.8430 eV; energy change = -0.1309 eV; symmetry: P6_3/mmc → P6_3/mmc

7

Stats

Size: 1.74 KB
Type: .cif file
Downloads: 0

50

Join to comment

Properties

Curie temperature

86 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.13 TCHGNet
Estimate magnetic moments and Ms from a CIF

Connections

1

Included in datasets

CIF calculated properties

DataData

DataData

Overview

Derived

Results

template-Nb2FeSe4 2 - 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