Jul 29

Li3PS4 beta-phase experimental reference (Pmn2_1)

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Li3PS4 beta-phase experimental reference (Pmn2_1) - relaxed

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Structure

Formula: Li₃PS₄
Space group: Pmn2_1 (31)
Crystal system: Orthorhombic
Atoms per cell: 32
Lattice a, b, c: 7.063 Å9.586 Å6.149 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 416.32 Å³
Density: 2.87 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: Li₃PS₄
Space group: Pmn2_1 (31)
Crystal system: Orthorhombic
Atoms per cell: 32
Lattice a, b, c: 7.063 Å9.586 Å6.149 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 416.32 Å³
Density: 2.87 g/cm³

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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.

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Size: 1.12 KB
Type: .cif file
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Connections

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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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Overview

Li3PS4 beta-phase experimental reference (Pmn2_1)

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Structure

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