Jul 29

Li3PS4 beta-phase experimental reference (Pmn2_1) - relaxed

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Overview

Created by route

Relax a crystal structure

1111

Structure

Formula: Li₃PS₄
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 32

Structure

Formula: Li₃PS₄
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 32

Lattice a, b, c

8.255 Å, 11.542 Å, 7.324 Å

Angles α, β, γ

86.02°, 85.66°, 98.74°

Volume

685.37 Å³

Density

1.75 g/cm³

Attribution

Connections

2

Inputs

Li3PS4 beta-phase experimental reference (Pmn2_1)
.cif
Experimental β-Li3PS4 structure (Pmn2_1, a=7.063 b=9.586 c=6.149 Å, 32 atoms) from Homma et al. crystallographic data. Reference for Orb v3 symmetry preservation test vs GGen-generated Cm 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.

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -133.0991 eV; energy change = -776.9119 eV; symmetry: Pmn2_1 → P1

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Size: 1.86 KB
Type: .cif file
Downloads: 0

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