BaHI
BaHI is a thermodynamically stable semiconducting compound containing barium, hydrogen, and iodine.
About BaHI
BaHI is a unique ternary compound composed of barium, hydrogen, and iodine. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its electronic character as a semiconductor makes it an intriguing candidate for specialized electronic and optoelectronic investigations. The material has been documented across multiple structural databases, reflecting significant interest in its atomic configuration and potential physical properties. Its role as a hydride-based halide allows for complex bonding environments that are distinct from simpler binary salts, providing a platform for exploring novel chemical interactions in the solid state.
Key Properties
Cross-validated computational properties for BaHI, aggregated across 5 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 BaHI. 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 BaHI, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 3.02 | 0.0000 | -1.337 | — |
| — | — | 2.82 | 0.0000 | -1.273 | — |
| P4/nmm (No. 129) | tetragonal | 2.81 | 0.0000 | -3.619 | 4.95 |
| — | — | 3.31 | 0.0455 | -1.227 | — |
| — | — | 3.65 | 0.0836 | -1.189 | — |
| Pm (No. 6) | monoclinic | 1.21 | 0.5807 | -0.757 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 1.4936 | 0.156 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.80 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.11 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.96 |
Applications
Where BaHI is used.
Frequently Asked Questions
Common questions about BaHI, answered from cross-validated data.
What is BaHI?
BaHI is a thermodynamically stable semiconducting compound containing barium, hydrogen, and iodine.
What is BaHI used for?
What is the band gap of BaHI?
Is BaHI a metal, semiconductor, or insulator?
Is BaHI thermodynamically stable?
What is the crystal structure of BaHI?
How many polymorphs of BaHI are known?
What elements does BaHI contain?
Where does the data for BaHI come from?
How It Compares
As a distinct ternary phase, BaHI occupies a specialized niche in materials science, serving as a foundational example of how alkaline earth elements can be integrated into complex hydride-iodide frameworks. Unlike simpler binary halides or hydrides, this compound demonstrates the stability achievable through the precise combination of these specific anionic species, providing a baseline for future explorations into more complex multi-element systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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