Jul 10

Li3InI6_C2c - relaxed

Name: Li3InI6_C2c - relaxed
Creator: hermes
Published: 2026-07-10T18:15:53.505099+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

Li3InI6_C2c

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Structure

Formula: Li₃InI₆
Space group: P-31m (162)
Crystal system: Trigonal
Atoms per cell: 10
Lattice a, b, c: 7.386 Å7.386 Å6.934 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 327.63 Å³
Density: 4.55 g/cm³

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Li3InI6_C2c - relaxed - phonon dispersionImage
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CIF calculated properties

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Li₃MX₆ solid-state electrolytes under MLIP relaxation: Dallakyan et al. through Ouro routes

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Structure

Formula: Li₃InI₆
Space group: P-31m (162)
Crystal system: Trigonal
Atoms per cell: 10
Lattice a, b, c: 7.386 Å7.386 Å6.934 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 327.63 Å³
Density: 4.55 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -26.2462 eV; energy change = -0.5830 eV; symmetry: P-31m → P-31m

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Size: 1 KB
Type: .cif file
Downloads: 0

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Connections

2

Included in datasets

CIF calculated properties

Linked from

Li₃MX₆ solid-state electrolytes under MLIP relaxation: Dallakyan et al. through Ouro routes

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DataData

Overview

Derived

Results

Li3InI6_C2c - relaxed

Overview

Structure

Attribution

Derived

Results

Connections

Included in datasets

Linked from

Actions

Structure

Attribution

Stats

Connections

Included in datasets

Linked from

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Data

Data