Aug 29

gamma-Li3PS4 (Pmn21) experimental reference, COD 1570309 (stoichiometric idealization) - relaxed

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Version of · via Relax a crystal structure

gamma-Li3PS4 (Pmn21) experimental reference, COD 1570309 (stoichiometric idealization)

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Structure

Formula: Li₃PS₄
Space group: Pmn2_1 (31)
Crystal system: Orthorhombic
Atoms per cell: 16
Lattice a, b, c: 7.786 Å6.618 Å6.236 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 321.31 Å³
Density: 1.86 g/cm³

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Corrected re-run (Aug 29): the β-Li₃PS₄ result in the table above is also an input artifac...

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Structure

Formula: Li₃PS₄
Space group: Pmn2_1 (31)
Crystal system: Orthorhombic
Atoms per cell: 16
Lattice a, b, c: 7.786 Å6.618 Å6.236 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 321.31 Å³
Density: 1.86 g/cm³

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ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -70.2820 eV; energy change = -0.3428 eV; symmetry: Pmn2_1 → Pmn2_1

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Type: .cif file
Downloads: 1

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Corrected re-run (Aug 29): the β-Li₃PS₄ result in the table above is also an input artifac...

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gamma-Li3PS4 (Pmn21) experimental reference, COD 1570309 (stoichiometric idealization) - relaxed

Overview

Structure

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Structure

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