BaPS3
BaPS3 is a thermodynamically stable, wide-gap insulating compound consisting of barium, phosphorus, and sulfur.
About BaPS3
BaPS3 is a ternary sulfide compound composed of barium, phosphorus, and sulfur. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement within its chemical system. Its electronic character is defined by a wide band gap, classifying it as an insulator with potential interest for specialized dielectric or optical applications. The compound is characterized by a well-defined structural profile, reflecting the stability inherent to its atomic configuration. Its existence as a stable phase makes it a significant subject for researchers investigating the fundamental properties of barium-based chalcogenides.
Key Properties
Cross-validated computational properties for BaPS3, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaPS3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaPS3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 3.32 | 0.0000 | -1.397 | — |
| P21/c (No. 14) | monoclinic | 3.12 | 0.0000 | -5.423 | 3.29 |
| Pc (No. 7) | monoclinic | — | — | — | 3.44 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.45 |
Applications
Where BaPS3 is used.
Frequently Asked Questions
Common questions about BaPS3, answered from cross-validated data.
What is BaPS3?
BaPS3 is a thermodynamically stable, wide-gap insulating compound consisting of barium, phosphorus, and sulfur.
What is BaPS3 used for?
What is the band gap of BaPS3?
Is BaPS3 a metal, semiconductor, or insulator?
Is BaPS3 thermodynamically stable?
What is the crystal structure of BaPS3?
What is the density of BaPS3?
How many polymorphs of BaPS3 are known?
What elements does BaPS3 contain?
Where does the data for BaPS3 come from?
How It Compares
As a distinct ternary sulfide, BaPS3 serves as a foundational example of stable barium-phosphorus-sulfur chemistry. While it currently stands as a unique entry in this specific compositional space, its stability and insulating nature provide a benchmark for evaluating the properties of related complex chalcogenides.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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