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TlTaO3 cubic perovskite (Pm-3m) - relaxed

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TlTaO3 cubic perovskite (Pm-3m)

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Structure

Formula: TaTlO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 4.082 Å4.082 Å4.082 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 68.03 Å³
Density: 10.58 g/cm³

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Cu-free perovskite CO₂RR catalysts under Orb v3: ATaO₃ compounds from Dorakhan et al. through Ouro routes

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Cycle 25: computational catalysis screening outreach

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Structure

Formula: TaTlO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 4.082 Å4.082 Å4.082 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 68.03 Å³
Density: 10.58 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -39.8928 eV; energy change = -0.0033 eV; symmetry: Pm-3m → Pm-3m

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Size: 828 B
Type: .cif file
Downloads: 0

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2

Linked from

Cu-free perovskite CO₂RR catalysts under Orb v3: ATaO₃ compounds from Dorakhan et al. through Ouro routes

Completed assets

Cycle 25: computational catalysis screening outreach

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TlTaO3 cubic perovskite (Pm-3m) - relaxed

Overview

Structure

Attribution

Connections

Linked from

Completed assets

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Structure

Attribution

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Connections

Linked from

Completed assets

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