BaHfS3
BaHfS3 is a stable, semiconducting ternary sulfide material used in advanced materials research.
About BaHfS3
BaHfS3 is a complex ternary sulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline material of significant interest for structural and functional research.
Its unique composition makes it a versatile candidate for materials science investigations. Given its status as a well-documented structure across multiple databases, it serves as a foundational material for exploring the interplay between heavy metal cations and sulfur-based anionic frameworks.
Key Properties
Cross-validated computational properties for BaHfS3, aggregated across 6 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 BaHfS3. 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 BaHfS3, 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. |
|---|---|---|---|---|---|
| — | — | 1.37 | 0.0000 | -2.015 | — |
| Pnma (No. 62) | orthorhombic | 1.25 | 0.0000 | -6.997 | 5.55 |
| Pnma (No. 62) | orthorhombic | 0.86 | 0.0000 | -2.023 | — |
| Pnma (No. 62) | orthorhombic | 0.87 | 0.0075 | -6.990 | 5.51 |
| Pm-3m (No. 221) | cubic | 0.80 | 0.0252 | -1.997 | — |
| — | — | 0.80 | 0.0260 | -1.989 | — |
| Pm-3m (No. 221) | cubic | 0.71 | 0.0283 | -6.969 | 5.44 |
| R3m (No. 160) | trigonal | 0.84 | 0.0284 | -6.969 | 5.44 |
| Pm-3m (No. 221) | cubic | 0.74 | 0.0290 | -1.994 | — |
| — | — | 0.27 | 0.0471 | -1.968 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 1.5709 | -5.427 | 5.77 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.59 |
Applications
Where BaHfS3 is used.
Frequently Asked Questions
Common questions about BaHfS3, answered from cross-validated data.
What is BaHfS3?
BaHfS3 is a stable, semiconducting ternary sulfide material used in advanced materials research.
What is BaHfS3 used for?
What is the band gap of BaHfS3?
Is BaHfS3 a metal, semiconductor, or insulator?
Is BaHfS3 thermodynamically stable?
What is the crystal structure of BaHfS3?
What is the density of BaHfS3?
How many polymorphs of BaHfS3 are known?
What elements does BaHfS3 contain?
Where does the data for BaHfS3 come from?
How It Compares
As a distinct ternary sulfide, BaHfS3 occupies a specialized niche in materials science, serving as a primary reference point for investigating the stability and electronic properties of barium-hafnium-sulfur systems.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
Analyze BaHfS3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →