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template-Ni2PO5 - relaxed

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template-Ni2PO5

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template-Ni2PO5 - relaxed 1

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Structure

Formula: Ni₂PO₅
Space group: I4_1/amd (141)
Crystal system: Tetragonal
Atoms per cell: 16
Lattice a, b, c: 5.369 Å7.121 Å5.369 Å
Angles α, β, γ: 67.83°90.02°112.18°
Volume: 173.60 Å³
Density: 4.37 g/cm³

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RE-free permanent magnet candidates

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Structure

Formula: Ni₂PO₅
Space group: I4_1/amd (141)
Crystal system: Tetragonal
Atoms per cell: 16
Lattice a, b, c: 5.369 Å7.121 Å5.369 Å
Angles α, β, γ: 67.83°90.02°112.18°
Volume: 173.60 Å³
Density: 4.37 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -95.4507 eV; energy change = 0.0000 eV; symmetry: I4_1/amd → I4_1/amd

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Size: 1.23 KB
Type: .cif file
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RE-free permanent magnet candidates

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template-Ni2PO5 - relaxed

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Structure

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