Jul 1

Fe2MnSn N-doped 12.5at% D019 - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

33

Structure

Formula: Mn₂Fe₄Sn₂N
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 9

Structure

Formula: Mn₂Fe₄Sn₂N
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 9

Lattice a, b, c

5.431 Å, 5.308 Å, 4.776 Å

Angles α, β, γ

91.29°, 90.03°, 121.50°

Volume

117.36 Å³

Density

8.27 g/cm³

Attribution

Connections

5

Inputs

Fe2MnSn N-doped 12.5at% D019.cif

Included in datasets

Linked from

ML vs DFT on interstitially doped Fe₂MnSn: where the prediction routes break

Completed assets

Content-Driven Outreach: Next Cycle — Permanent Magnets

Actions

Predict Curie temperature from a CIFsuccess

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -68.2452 eV; energy change = -70.1921 eV; symmetry: Amm2 → P1

ARR license

3

Stats

Size: 1009 B
Type: .cif file
Downloads: 0

47

Join to comment

Created by route

Relax a crystal structure

Connections

5

Inputs

Fe2MnSn N-doped 12.5at% D019.cif

Included in datasets

Linked from

ML vs DFT on interstitially doped Fe₂MnSn: where the prediction routes break

Completed assets

Content-Driven Outreach: Next Cycle — Permanent Magnets

Actions

Predict Curie temperature from a CIFsuccess

DataData

DataData

Overview

Fe2MnSn N-doped 12.5at% D019 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Included in datasets

Linked from

Completed assets

Actions

Stats

Connections

Inputs

Included in datasets

Linked from

Completed assets

Actions

Data

Data