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template-CaNi4O9 - relaxed

Name: template-CaNi4O9 - relaxed
Creator: will
Published: 2026-06-29T16:11:16.514244+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

Version of · via Relax a crystal structure

template-CaNi4O9

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Structure

Formula: CaNi₄O₉
Space group: P4/n (85)
Crystal system: Tetragonal
Atoms per cell: 28
Lattice a, b, c: 8.210 Å8.214 Å5.833 Å
Angles α, β, γ: 90.00°89.99°89.96°
Volume: 393.37 Å³
Density: 3.54 g/cm³

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Calculate energy above the convex hull, Success

Structure

Formula: CaNi₄O₉
Space group: P4/n (85)
Crystal system: Tetragonal
Atoms per cell: 28
Lattice a, b, c: 8.210 Å8.214 Å5.833 Å
Angles α, β, γ: 90.00°89.99°89.96°
Volume: 393.37 Å³
Density: 3.54 g/cm³

Attribution

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -129.6761 eV; energy change = -1.5432 eV; symmetry: P4/n → P4/n

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Size: 1.7 KB
Type: .cif file
Downloads: 0

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Connections

1

Included in datasets

CIF calculated properties

Actions

Calculate energy above the convex hull, Success

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Overview

template-CaNi4O9 - relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Actions

Structure

Attribution

Stats

Connections

Included in datasets

Actions

Data

Data