BaH2
Barium hydride · Barium dihydride
Barium hydride is a stable, semiconducting inorganic compound primarily studied for its hydrogen storage properties and solid-state chemical behavior.
About Barium hydride
Barium hydride is a binary inorganic compound composed of barium and hydrogen. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system, supported by extensive structural data across multiple databases.
This semiconducting material is primarily investigated for its chemical reactivity and its potential utility in hydrogen storage research. Its stable configuration makes it a significant subject for studies focusing on metal hydride behavior and solid-state chemistry.
Key Properties
Cross-validated computational properties for Barium hydride, 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 BaH2. 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 BaH2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.00 | 0.0000 | -0.608 | — |
| — | — | 2.98 | 0.0000 | -0.491 | — |
| Pnma (No. 62) | orthorhombic | 2.85 | 0.0000 | -3.508 | 4.10 |
| P63/mmc (No. 194) | hexagonal | 1.65 | 0.0258 | -3.482 | 4.43 |
| — | — | 1.44 | 0.0289 | -0.462 | — |
| — | — | 1.37 | 0.0290 | -0.462 | — |
| — | — | 1.45 | 0.0291 | -0.462 | — |
| — | — | 1.28 | 0.0294 | -0.461 | — |
| Fm-3m (No. 225) | cubic | 1.23 | 0.0385 | -0.569 | — |
| Fm-3m (No. 225) | cubic | 1.23 | 0.0385 | -0.570 | — |
| Fm-3m (No. 225) | cubic | 1.23 | 0.0386 | -0.569 | — |
| Fm-3m (No. 225) | cubic | 1.23 | 0.0388 | -0.569 | — |
Applications
Where Barium hydride is used.
Frequently Asked Questions
Common questions about Barium hydride, answered from cross-validated data.
What is BaH2?
Barium hydride is a stable, semiconducting inorganic compound primarily studied for its hydrogen storage properties and solid-state chemical behavior.
What is BaH2 used for?
What is the band gap of BaH2?
Is BaH2 a metal, semiconductor, or insulator?
Is BaH2 thermodynamically stable?
What is the crystal structure of BaH2?
How many polymorphs of BaH2 are known?
What elements does BaH2 contain?
Where does the data for BaH2 come from?
How It Compares
As a primary representative of the alkaline earth metal hydrides, barium hydride serves as a foundational reference point for understanding the structural and electronic trends within this group of compounds.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze BaH2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →