Jul 29

Fe2TiSi_L21.cif - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: TiFe₂Si
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 16

Structure

Formula: TiFe₂Si
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 16

Lattice a, b, c

5.696 Å, 5.696 Å, 5.696 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

184.77 Å³

Density

6.75 g/cm³

Attribution

Connections

1

Inputs

Fe2TiSi_L21.cif
.cif
L21 Heusler Fe2TiSi conventional cell, P1 representation with Fm-3m atomic positions. For MLIP benchmark symmetry test.

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -132.0427 eV; energy change = -0.8792 eV; symmetry: Fm-3m → Fm-3m

ARR license

5

Stats

Size: 1.26 KB
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

46

Connections

1

Inputs

Fe2TiSi_L21.cif
.cif
L21 Heusler Fe2TiSi conventional cell, P1 representation with Fm-3m atomic positions. For MLIP benchmark symmetry test.

ActionsTools that work with this file