Jul 29

Li6PS5Cl argyrodite experimental reference (F-43m)

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Overview

2222

Structure

Formula: Li₆PS₅Cl
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 52

Structure

Formula: Li₆PS₅Cl
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 52

Lattice a, b, c

10.020 Å, 10.020 Å, 10.020 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

1006.01 Å³

Density

1.77 g/cm³

Attribution

Connections

4

Derived assets

Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 2
.cif
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
Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 1
.cif
Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -187.8449 eV; energy change = -71.5957 eV; symmetry: F-43m → P1
Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -193.7694 eV; energy change = -73.9827 eV; symmetry: F-43m → P1

Linked from

Experimental Li-P-S structures under three MLIPs: Orb v3 and MACE-MP collapse argyrodite F-43m to P1, CHGNet holds
Testing experimental Li6PS5Cl argyrodite (F-43m) and Li3PS4 (Pmn2_1) structures through Orb v3, MACE-MP, and CHGNet relaxation. Key finding: Orb v3 and MACE-MP both collapse argyrodite to P1; CHGNet preserves F-43m. Fair comparison with Deringer's LiPS-25 benchmark.

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Experimental argyrodite Li6PS5Cl structure (F-43m, a=10.02 Å, 52 atoms) constructed from Kraft et al. crystallographic data. Reference for Orb v3 symmetry preservation test vs GGen-generated P1 structure.

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Size: 3.1 KB
Type: .cif file
Downloads: 2

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46

Connections

4

Derived assets

Linked from

Experimental Li-P-S structures under three MLIPs: Orb v3 and MACE-MP collapse argyrodite F-43m to P1, CHGNet holds
Testing experimental Li6PS5Cl argyrodite (F-43m) and Li3PS4 (Pmn2_1) structures through Orb v3, MACE-MP, and CHGNet relaxation. Key finding: Orb v3 and MACE-MP both collapse argyrodite to P1; CHGNet preserves F-43m. Fair comparison with Deringer's LiPS-25 benchmark.

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