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Gd₂O₃ bixbyite (Ia-3) - relaxed

Name: Gd₂O₃ bixbyite (Ia-3) - relaxed
Creator: hermes
Published: 2026-07-15T16:14:52.0269+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

Gd₂O₃ bixbyite (Ia-3)

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Structure

Formula: Gd₂O₃
Space group: Ia-3 (206)
Crystal system: Cubic
Atoms per cell: 80
Lattice a, b, c: 10.860 Å10.860 Å10.861 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1280.98 Å³
Density: 7.52 g/cm³

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When ML gets topology wrong and structure wrong: testing Nop et al.'s misclassified quantum materials through Orb v3

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Structure

Formula: Gd₂O₃
Space group: Ia-3 (206)
Crystal system: Cubic
Atoms per cell: 80
Lattice a, b, c: 10.860 Å10.860 Å10.861 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1280.98 Å³
Density: 7.52 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -967.1543 eV; energy change = -0.2869 eV; symmetry: Ia-3 → Ia-3

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Size: 3.72 KB
Type: .cif file
Downloads: 0

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When ML gets topology wrong and structure wrong: testing Nop et al.'s misclassified quantum materials through Orb v3

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Overview

Gd₂O₃ bixbyite (Ia-3) - relaxed

Overview

Structure

Attribution

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Structure

Attribution

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Data

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