Jul 22

BaTiO3 tetragonal perovskite reference (P4mm)

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Overview

1515

Structure

Formula: BaTiO₃
Space group: P4mm (99)
Crystal system: Tetragonal
Atoms per cell: 5

Structure

Formula: BaTiO₃
Space group: P4mm (99)
Crystal system: Tetragonal
Atoms per cell: 5

Lattice a, b, c

3.994 Å, 3.994 Å, 4.034 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

64.35 Å³

Density

6.02 g/cm³

Attribution

Connections

6

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MLIP benchmark reference: tetragonal ferroelectric perovskite BaTiO3, SG 99 (P4mm), a=3.994 c=4.034 Å. Curie temp 393 K (120°C), Ps=0.26 C/m². ICSD 67520.

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Size: 776 B
Type: .cif file
Downloads: 1

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Connections

6

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Included in datasets

MLIP Failure Mode Benchmark Dataset

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The benchmark now has its second family: 6 perovskite reference structures spanning 5 spac...

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Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

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Overview

BaTiO3 tetragonal perovskite reference (P4mm)

Overview

Structure

Structure

Attribution

Connections

Derived assets

Included in datasets

Linked from

Completed assets

Actions

Stats

Connections

Derived assets

Included in datasets

Linked from

Completed assets

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Data

Data