inJun 29

template-FeAs2 1 - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

template-FeAs2 1

77

Structure

Formula: FeAs₂
Space group: I4/mcm (140)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 4.868 Å4.867 Å4.867 Å
Angles α, β, γ: 108.19°108.19°112.07°
Volume: 88.64 Å³
Density: 7.71 g/cm³

Attribution

Derived

1

Results

1

FeAs2 phase diagram 1.html
Calculate energy above the convex hull

Connections

2

Included in datasets

Actions

Structure

Formula: FeAs₂
Space group: I4/mcm (140)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 4.868 Å4.867 Å4.867 Å
Angles α, β, γ: 108.19°108.19°112.07°
Volume: 88.64 Å³
Density: 7.71 g/cm³

Properties

Curie temperature

147 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.21 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 = -35.2602 eV; energy change = -2.1501 eV; symmetry: I4/mcm → I4/mcm

7

Stats

Size: 871 B
Type: .cif file
Downloads: 0

Properties

Curie temperature

147 KCHGNet + CatBoost
Predict Curie temperature from a CIF

Saturation magnetization

0.21 TCHGNet
Estimate magnetic moments and Ms from a CIF

Join to comment

50

Connections

2

DataData

DataData

Overview

Derived

Results

template-FeAs2 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