Jul 29

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

Data Docs Logs

Overview

Created by route

Relax a crystal structure

44

Structure

Formula: Li₆PS₅Cl
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 52

Structure

Formula: Li₆PS₅Cl
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 52

Lattice a, b, c

10.469 Å, 10.727 Å, 9.920 Å

Angles α, β, γ

94.66°, 98.80°, 90.82°

Volume

1096.87 Å³

Density

1.63 g/cm³

Attribution

Connections

2

Inputs

Li6PS5Cl argyrodite experimental reference (F-43m)
.cif
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.

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.

ActionsTools that work with this file

Available for this file

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

ARR license

4

Stats

Size: 2.66 KB
Type: .cif file
Downloads: 0