Ba2HfS4
Ba2HfS4 is a thermodynamically stable semiconducting sulfide compound characterized by its diverse structural possibilities.
About Ba2HfS4
Ba2HfS4 is a complex sulfide compound that occupies a stable position on the thermodynamic convex hull. As a semiconducting material, it represents a significant subject of study for researchers interested in the electronic properties of barium-hafnium-sulfur systems.
With multiple reported structural configurations, this compound demonstrates a degree of versatility in its atomic arrangement. Its stability and semiconducting nature make it a compelling candidate for investigation within the broader landscape of chalcogenide materials.
Key Properties
Cross-validated computational properties for Ba2HfS4, aggregated across 4 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 Ba2HfS4. 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 Ba2HfS4, 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. |
|---|---|---|---|---|---|
| — | — | 1.08 | 0.0000 | -2.090 | — |
| I4/mmm (No. 139) | tetragonal | 0.91 | 0.0000 | -2.104 | — |
| I4/mmm (No. 139) | tetragonal | 0.86 | 0.0000 | -6.543 | 4.98 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.06 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.93 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.01 |
Applications
Where Ba2HfS4 is used.
Frequently Asked Questions
Common questions about Ba2HfS4, answered from cross-validated data.
What is Ba2HfS4?
Ba2HfS4 is a thermodynamically stable semiconducting sulfide compound characterized by its diverse structural possibilities.
What is Ba2HfS4 used for?
What is the band gap of Ba2HfS4?
Is Ba2HfS4 a metal, semiconductor, or insulator?
Is Ba2HfS4 thermodynamically stable?
What is the crystal structure of Ba2HfS4?
How many polymorphs of Ba2HfS4 are known?
What elements does Ba2HfS4 contain?
Where does the data for Ba2HfS4 come from?
How It Compares
As a unique sulfide compound, Ba2HfS4 serves as a foundational example of how hafnium can be integrated into barium-based chalcogenide frameworks to achieve stable semiconducting behavior.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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