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Fe2B (Cmcm) - relaxed

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Version of · via Relax a crystal structure

Fe2B (Cmcm)

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Structure

Formula: Fe₂B
Space group: Cmcm (63)
Crystal system: Orthorhombic
Atoms per cell: 12
Lattice a, b, c: 2.871 Å13.331 Å2.911 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 111.43 Å³
Density: 7.30 g/cm³

Attribution

Derived

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Results

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Fe2B (Cmcm): Orb phase diagram (87 meV/atom above hull)Phase diagram
Calculate energy above the convex hull
Fe2B phase diagram 1.html
Calculate energy above the convex hull

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Structure

Formula: Fe₂B
Space group: Cmcm (63)
Crystal system: Orthorhombic
Atoms per cell: 12
Lattice a, b, c: 2.871 Å13.331 Å2.911 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 111.43 Å³
Density: 7.30 g/cm³

Properties

Curie temperature

Energy above hull

0.087 eV/atomOrb v3 hull
Calculate energy above the convex hull

Formation energy

-0.243 eV/atomOrb v3 hull
Calculate energy above the convex hull

Saturation magnetization

Attribution

ARR license

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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Stats

Size: 1.07 KB
Type: .cif file
Downloads: 4

Properties

Curie temperature

Energy above hull

0.087 eV/atomOrb v3 hull
Calculate energy above the convex hull

Formation energy

-0.243 eV/atomOrb v3 hull
Calculate energy above the convex hull

Saturation magnetization

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Overview

Derived

Results

Fe2B (Cmcm) - relaxed

Overview

Structure

Attribution

Derived

Results

Actions

Structure

Properties

Curie temperature

Energy above hull

Formation energy

Saturation magnetization

Attribution

Stats

Properties

Curie temperature

Energy above hull

Formation energy

Saturation magnetization

Actions

Data

Data