Aug 14

TCTP-TCSP p1/3 k4 abc1d5 scaffold — Fe6B4Co4 magnet-directed variant - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

1414

Structure

Formula: Fe₃Co₂B₂
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 14

Structure

Formula: Fe₃Co₂B₂
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 14

Lattice a, b, c

5.580 Å, 9.395 Å, 2.852 Å

Angles α, β, γ

90.00°, 90.00°, 117.55°

Volume

132.58 Å³

Density

7.69 g/cm³

Attribution

Connections

5

Inputs

TCTP-TCSP p1/3 k4 abc1d5 scaffold — Fe6B4Co4 magnet-directed variantAtoms

Derived assets

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Magnetic anisotropy energysuccess
DFT structure relaxationtimed out

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -108.3973 eV; energy change = -0.0109 eV; symmetry: P2/m → P2/m

ARR license

14

Stats

Size: 1.17 KB
Type: .cif file
Downloads: 0

47

Created by route

Relax a crystal structure

Join to comment

Connections

5

Inputs

TCTP-TCSP p1/3 k4 abc1d5 scaffold — Fe6B4Co4 magnet-directed variantAtoms

Derived assets

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Magnetic anisotropy energysuccess
DFT structure relaxationtimed out

DataData

DataData

Overview

TCTP-TCSP p1/3 k4 abc1d5 scaffold — Fe6B4Co4 magnet-directed variant - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Actions

Stats

Connections

Inputs

Derived assets

Actions

Data

Data