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Ca2FeTaO6 Fm-3m double perovskite CIF - relaxed

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Version of · via Relax a crystal structure

Ca2FeTaO6 Fm-3m double perovskite CIF

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Structure

Formula: Ca₂TaFeO₆
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 40
Lattice a, b, c: 7.931 Å7.931 Å7.931 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 498.81 Å³
Density: 5.50 g/cm³

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Structure

Formula: Ca₂TaFeO₆
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 40
Lattice a, b, c: 7.931 Å7.931 Å7.931 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 498.81 Å³
Density: 5.50 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -308.7900 eV; energy change = -0.0334 eV; symmetry: Fm-3m → Fm-3m

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Size: 2.19 KB
Type: .cif file
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Ca2FeTaO6 Fm-3m double perovskite CIF - relaxed

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Structure

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