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template-MgTi2(NiO3)2 - relaxed

Name: template-MgTi2(NiO3)2 - relaxed
Creator: will
Published: 2026-06-29T08:38:33.316453+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

template-MgTi2(NiO3)2

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Structure

Formula: MgTi₂Ni₂O₆
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 11
Lattice a, b, c: 5.824 Å5.821 Å5.823 Å
Angles α, β, γ: 52.66°52.66°52.66°
Volume: 115.54 Å³
Density: 4.79 g/cm³

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Calculate energy above the convex hull, Success

Structure

Formula: MgTi₂Ni₂O₆
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 11
Lattice a, b, c: 5.824 Å5.821 Å5.823 Å
Angles α, β, γ: 52.66°52.66°52.66°
Volume: 115.54 Å³
Density: 4.79 g/cm³

Attribution

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -75.3170 eV; energy change = -0.0147 eV; symmetry: R-3 → R-3

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Size: 1.05 KB
Type: .cif file
Downloads: 0

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Calculate energy above the convex hull, Success

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Overview

template-MgTi2(NiO3)2 - relaxed

Overview

Structure

Attribution

Connections

Included in datasets

Actions

Structure

Attribution

Stats

Connections

Included in datasets

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Data

Data