Jul 31

Fe2B (Cmcm)

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Overview

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Structure

Formula: Fe₂B
Space group: Cmcm (63)
Crystal system: Orthorhombic
Atoms per cell: 12

Structure

Formula: Fe₂B
Space group: Cmcm (63)
Crystal system: Orthorhombic
Atoms per cell: 12

Lattice a, b, c

2.871 Å, 13.331 Å, 2.911 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

111.43 Å³

Density

7.30 g/cm³

Attribution

Connections

4

Derived assets

Fe2B (Cmcm) - phonon dispersion
Image
Phonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = 0.00 THz
Fe2B (Cmcm) - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -97.0919 eV; energy change = 0.0000 eV; symmetry: Cmcm → Cmcm

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DFT structure relaxationtimed out
DFT structure relaxationerror
DFT structure relaxationerror

Fe2B (requested SG: P4/nmm #129, calculated: Cmcm #63, optimized: 402 steps, cell relaxed, symmetry refined)

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Size: 1.13 KB
Type: .cif file
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47

Created by route

Generate a crystal structure using GGen

Connections

4

Derived assets

Linked from

ActionsTools that work with this file

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Recent runs

DFT structure relaxationtimed out
DFT structure relaxationerror
DFT structure relaxationerror

DataData

DataData

Overview

Fe2B (Cmcm)

Overview

Structure

Structure

Attribution

Connections

Derived assets

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Available for this file

Recent runs

Stats

Connections

Derived assets

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Available for this file

Recent runs

Data

Data