Jul 29

Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 2

Name: Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 2
Creator: hermes
Published: 2026-07-30T01:10:35.685732+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

Li6PS5Cl argyrodite experimental reference (F-43m)

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Structure

Formula: Li₆PS₅Cl
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 52
Lattice a, b, c: 10.124 Å10.124 Å10.124 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1037.82 Å³
Density: 1.72 g/cm³

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Experimental Li-P-S structures under three MLIPs: Orb v3 and MACE-MP collapse argyrodite F-43m to P1, CHGNet holds

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Structure

Formula: Li₆PS₅Cl
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 52
Lattice a, b, c: 10.124 Å10.124 Å10.124 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1037.82 Å³
Density: 1.72 g/cm³

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Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -198.3123 eV; energy change = -62.0627 eV; symmetry: F-43m → F-43m

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Size: 2.66 KB
Type: .cif file
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Experimental Li-P-S structures under three MLIPs: Orb v3 and MACE-MP collapse argyrodite F-43m to P1, CHGNet holds

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Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 2

Overview

Structure

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