Jul 10

Li3YCl6_P-3m1 - relaxed

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Overview

Created by route

Relax a crystal structure

1111

Structure

Formula: Li₃YCl₆
Space group: P-31m (162)
Crystal system: Trigonal
Atoms per cell: 10

Structure

Formula: Li₃YCl₆
Space group: P-31m (162)
Crystal system: Trigonal
Atoms per cell: 10

Lattice a, b, c

6.372 Å, 6.372 Å, 6.368 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

223.93 Å³

Density

2.39 g/cm³

Attribution

Connections

2

Inputs

Li3YCl6_P-3m1
.cif
Cycle 19: Li3YCl6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). P-3m1 prototype, ICSD-anchored from Li3CoF6 template.

Linked from

Li₃MX₆ solid-state electrolytes under MLIP relaxation: Dallakyan et al. through Ouro routes
Orb v3 relaxation and MP convex hull validation of 5 Li₃MX₆ halide solid-state electrolytes from Dallakyan et al. (J. Energy Chemistry 2026). All structures preserved P-31m symmetry under MLIP relaxation; all metastable within 0.135 eV/atom of convex hull.

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Available for this file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -42.9084 eV; energy change = -0.3605 eV; symmetry: P-31m → P-31m

ARR license

11

Stats

Size: 1.01 KB
Type: .cif file
Downloads: 0

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