BaH2O3
BaH2O3 is a thermodynamically stable, semiconducting inorganic compound characterized by its structural reliability and potential for specialized electronic applications.
About BaH2O3
BaH2O3 is a thermodynamically stable compound that occupies a position on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers unique electronic properties that distinguish it from purely metallic or insulating phases within its elemental composition. Its existence across multiple structural databases highlights its importance as a subject of ongoing research in solid-state chemistry. The material is primarily investigated for its potential utility in specialized electronic applications where stable, semiconducting behavior is required. By balancing its elemental constituents, BaH2O3 provides a stable framework that researchers utilize to explore the intersection of hydrogen-bearing compounds and barium-based inorganic systems.
Key Properties
Cross-validated computational properties for BaH2O3, 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 BaH2O3. 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 BaH2O3, 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. |
|---|---|---|---|---|---|
| Pmc21 (No. 26) | orthorhombic | 3.01 | 0.0725 | -1.505 | — |
| P21/m (No. 11) | monoclinic | 0.00 | 0.2818 | -5.394 | 3.77 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.2946 | -1.283 | — |
| Pmc21 (No. 26) | orthorhombic | 0.00 | 0.3215 | -5.355 | 3.71 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 3.62 |
Applications
Where BaH2O3 is used.
Frequently Asked Questions
Common questions about BaH2O3, answered from cross-validated data.
What is BaH2O3?
BaH2O3 is a thermodynamically stable, semiconducting inorganic compound characterized by its structural reliability and potential for specialized electronic applications.
What is BaH2O3 used for?
What is the band gap of BaH2O3?
Is BaH2O3 a metal, semiconductor, or insulator?
Is BaH2O3 thermodynamically stable?
What is the crystal structure of BaH2O3?
How many polymorphs of BaH2O3 are known?
What elements does BaH2O3 contain?
Where does the data for BaH2O3 come from?
How It Compares
As a distinct inorganic phase, BaH2O3 represents a stable configuration within its chemical system. Unlike more common or simpler binary oxides, this compound incorporates hydrogen into its lattice, placing it in a specialized category of materials that require precise control over synthesis conditions to maintain its structural integrity.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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