Computed Compositional Phase Diagrams for Quaternary Mixed-Metal Chalcohalides

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This dataset contains the computed compositional phase diagrams of 54 mixed-metal chalcohalide (MMCH) compounds with the chemical formula M(II)₂M(III)Ch₂X₃. We investigate a chemically diverse set of 54 MMCH compounds comprising Sn²⁺- and Pb²⁺-based systems at the M(II) site and Sb³⁺, Bi³⁺, or In³⁺ at the M(III) site. The Ch site is occupied by S²⁻, Se²⁻, or Te²⁻, while the X site is occupied by Cl⁻, Br⁻, or I⁻. For each MMCH compound, the compositional phase diagram is computed with respect to all "known" competing phases within the chemical space spanned by the four constituent elements. For example, the chemical space considered for Sn₂InS₂Br₃ comprises the elements Sn, In, S, and Br. The resulting phase diagrams therefore describe the thermodynamic stability of the target MMCH compound relative to all identified competing phases within the corresponding four-element chemical space. The JSON files contain all relevant phases identified within the respective four-element chemical spaces of the 54 MMCH compounds. The JSON files can be loaded into Python as follows: import json file_open = open(fname)json_data = json.load(file_open)["entries"]file_open.close() The compositional phase diagrams can be reconstructed and visualised from the JSON files using Python and pymatgen: from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotterfrom pymatgen.entries.computed_entries import ComputedStructureEntry comp_entry_data = [ComputedStructureEntry.from_dict(jitem) for jitem in comp_json_data]phased = PhaseDiagram(comp_entry_data)plotter = PDPlotter(phased, show_unstable=0.5)plotter.show()

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