BaGaH5
BaGaH5 is a stable, insulating complex hydride composed of barium, gallium, and hydrogen.
About BaGaH5
BaGaH5 is a complex hydride characterized by its wide-band-gap insulating electronic nature. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within the barium-gallium-hydrogen chemical system.
This material is of significant interest in the study of solid-state hydrogen storage and ionic conductors. Its stability profile suggests potential utility in applications requiring stable, insulating hydride frameworks that can manage hydrogen density effectively.
Key Properties
Cross-validated computational properties for BaGaH5, 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 BaGaH5. 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 BaGaH5, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 3.63 | 0.0000 | -3.496 | 3.54 |
| P21 (No. 4) | monoclinic | 3.13 | 0.0001 | -3.496 | 3.55 |
| P21 (No. 4) | monoclinic | 3.26 | 0.0105 | -0.304 | — |
| P21 (No. 4) | monoclinic | 3.24 | 0.0107 | -0.304 | — |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.54 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.54 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.48 |
Applications
Where BaGaH5 is used.
Frequently Asked Questions
Common questions about BaGaH5, answered from cross-validated data.
What is BaGaH5?
BaGaH5 is a stable, insulating complex hydride composed of barium, gallium, and hydrogen.
What is BaGaH5 used for?
What is the band gap of BaGaH5?
Is BaGaH5 a metal, semiconductor, or insulator?
Is BaGaH5 thermodynamically stable?
What is the crystal structure of BaGaH5?
What is the density of BaGaH5?
How many polymorphs of BaGaH5 are known?
What elements does BaGaH5 contain?
Where does the data for BaGaH5 come from?
How It Compares
As a distinct hydride phase, BaGaH5 serves as a foundational example of stable ternary complex hydrides, demonstrating how barium and gallium can organize into a thermodynamically favored structure that maintains insulating electronic properties.
Data sources & attribution
- 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.
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