Aug 16

Fe6B2C2Ni4 — TCTP-TCSP p1/3 k4 Co-free variant (Co→Ni) - prerelax - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: Fe₃Ni₂BC
Space group: Pm (6)
Crystal system: Monoclinic
Atoms per cell: 14

Structure

Formula: Fe₃Ni₂BC
Space group: Pm (6)
Crystal system: Monoclinic
Atoms per cell: 14

Lattice a, b, c

5.688 Å, 9.073 Å, 2.845 Å

Angles α, β, γ

89.99°, 90.00°, 117.13°

Volume

130.64 Å³

Density

7.82 g/cm³

Attribution

Connections

5

Inputs

Fe6B2C2Ni4 — TCTP-TCSP p1/3 k4 Co-free variant (Co→Ni) - prerelax.cif

Derived assets

Actions

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

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -104.5570 eV; energy change = -0.0563 eV; symmetry: Pm → Pm

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

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Created by route

Relax a crystal structure

49

Connections

5

Inputs

Fe6B2C2Ni4 — TCTP-TCSP p1/3 k4 Co-free variant (Co→Ni) - prerelax.cif

Derived assets

Actions

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

DataData

DataData

Overview

Fe6B2C2Ni4 — TCTP-TCSP p1/3 k4 Co-free variant (Co→Ni) - prerelax - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Actions

Stats

Connections

Inputs

Derived assets

Actions

Data

Data