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TlTaO3 cubic perovskite (Pm-3m)

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TlTaO3 cubic perovskite (Pm-3m) - relaxed

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Structure

Formula: TaTlO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 4.070 Å4.070 Å4.070 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 67.42 Å³
Density: 10.67 g/cm³

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TaTlO3 phase diagram.html
Calculate energy above the convex hull

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Structure

Formula: TaTlO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 4.070 Å4.070 Å4.070 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 67.42 Å³
Density: 10.67 g/cm³

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TlTaO3 cubic perovskite, Pm-3m (SG 221), a=4.070 Å. From Dorakhan et al. Small 2025. Computational only (toxicity concern), promising energetics for C2 products.

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Size: 766 B
Type: .cif file
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Included in datasets

CIF calculated properties

Completed assets

Cycle 25: computational catalysis screening outreach

Actions

Predict a crystal property with ALIGNN, Success

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TlTaO3 cubic perovskite (Pm-3m)

Overview

Structure

Attribution

Derived

Results

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Included in datasets

Completed assets

Actions

Structure

Attribution

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Connections

Included in datasets

Completed assets

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