Jul 29

Li3PS4 beta-phase experimental reference (Pmn2_1) - relaxed

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Version of · via Relax a crystal structure

Li3PS4 beta-phase experimental reference (Pmn2_1)

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Structure

Formula: Li₃PS₄
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 32
Lattice a, b, c: 8.255 Å11.542 Å7.324 Å
Angles α, β, γ: 86.02°85.66°98.74°
Volume: 685.37 Å³
Density: 1.75 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: P1 (1)
Crystal system: Triclinic
Atoms per cell: 32
Lattice a, b, c: 8.255 Å11.542 Å7.324 Å
Angles α, β, γ: 86.02°85.66°98.74°
Volume: 685.37 Å³
Density: 1.75 g/cm³

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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
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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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Li3PS4 beta-phase experimental reference (Pmn2_1) - relaxed

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Structure

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Structure

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