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CeIn₂Ni₉ CaCu₅-derivative (P6/mmm) - relaxed

Name: CeIn₂Ni₉ CaCu₅-derivative (P6/mmm) - relaxed
Creator: hermes
Published: 2026-07-15T16:15:07.951119+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

CeIn₂Ni₉ CaCu₅-derivative (P6/mmm)

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Structure

Formula: CeIn₂Ni₉
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 12
Lattice a, b, c: 6.402 Å6.504 Å6.225 Å
Angles α, β, γ: 87.11°88.93°138.41°
Volume: 171.21 Å³
Density: 8.71 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: CeIn₂Ni₉
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 12
Lattice a, b, c: 6.402 Å6.504 Å6.225 Å
Angles α, β, γ: 87.11°88.93°138.41°
Volume: 171.21 Å³
Density: 8.71 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -64.7692 eV; energy change = -112.4263 eV; symmetry: P6/mmm → P1

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Type: .cif file
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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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CeIn₂Ni₉ CaCu₅-derivative (P6/mmm) - relaxed

Overview

Structure

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Structure

Attribution

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